instruction stringlengths 139 3.42k | input stringclasses 1
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**Generated Surface for Adsorbate:** *COCHO
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 2.8 , b = 2.8 , c = 2.8 , α = 109.5°, β = 109.5°, γ = 109.5°
and the atoms positions:
W 0.0, 0.0, 0.0
Cut with Miller Index (2,1,1)
It could adsorb with *COCHO, the z-matrix of the local structure of adsorption is: | |
For the following adsorbates on the given surface, sort them in **strongest to weakest order of adsorption strength**.
**Adsorption strength** is determined by the **adsorption energy** (more negative energy indicates stronger adsorption).
**Surface Description:**
lattice:
a = 6.7 , b = 6.7 , c = 8.1 , α = 95.7°, β =... | *CHOHCH3, *CHOHCH2OH, *NO | |
For the following adsorbates on the given surface, sort them in **strongest to weakest order of adsorption strength**.
**Adsorption strength** is determined by the **adsorption energy** (more negative energy indicates stronger adsorption).
**Surface Description:**
lattice:
a = 6.3 , b = 7.9 , c = 13.6 , α = 90.0°, β ... | *CH2*O, *CCO | |
Given the surface and adsorbate below, classify the adsorption strength. (Strong: E_ads <= -1.5 eV, Weak: E_ads >= -0.5 eV, Moderate: otherwise)
**Surface:**
lattice:
a = 7.8 , b = 7.8 , c = 3.8 , α = 90.0°, β = 90.0°, γ = 151.5°
and the atoms positions:
Zr 0.1, 0.9, 0.25
Zr 0.9, 0.1, 0.75
Ge 0.44, 0.56, 0.25
Ge 0.... | A (Strong) | |
**Generated Surface for Adsorbate:** *NONH
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 6.0 , b = 6.0 , c = 8.6 , α = 90.0°, β = 90.0°, γ = 137.3°
and the atoms positions:
Sr 0.57, 0.43, 0.25
Sr 0.43, 0.57, 0.75
Tl 0.85, 0.15, 0.05
Tl 0.15, 0.85, 0.95
Tl 0.15, 0.85, 0.55
Tl 0.85, 0.15, 0.45
Pt 0.28, 0.72, 0.25
Pt 0.72, 0.28, 0.75
Cut with Miller Index (1,2,0)
It could adsorb with *NONH, th... | |
For the adsorbate '*CCH2OH', which of the following two surfaces exhibits stronger adsorption?
**Surface A:**
lattice:
a = 3.2 , b = 3.2 , c = 14.4 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
V 0.67, 0.33, 0.75
V 0.33, 0.67, 0.25
S 0.33, 0.67, 0.85
S 0.67, 0.33, 0.35
S 0.33, 0.67, 0.65
S 0.67, 0.33,... | B | |
**Generated Surface for Adsorbate:** *CHOHCH3
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 3.3 , b = 3.3 , c = 12.1 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Nb 0.33, 0.67, 0.41
Nb 0.67, 0.33, 0.91
Nb 0.67, 0.33, 0.59
Nb 0.33, 0.67, 0.09
As 0.67, 0.33, 0.25
As 0.33, 0.67, 0.75
C 0.0, 0.0, 0.5
C 0.0, 0.0, 0.0
Cut with Miller Index (2,-1,2)
It could adsorb with *CHOHCH3, the z... | |
**Generated Surface for Adsorbate:** *NO
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 3.3 , b = 11.4 , c = 14.0 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Ti 0.5, 0.41, 0.76
Ti 0.5, 0.38, 0.08
Ti 0.0, 0.81, 0.21
Ti 0.0, 0.47, 0.39
Ti 0.0, 0.09, 0.26
Ti 0.5, 0.62, 0.92
Ti 0.0, 0.59, 0.08
Ti 0.0, 0.91, 0.74
Ti 0.5, 0.91, 0.58
Ti 0.0, 0.85, 0.98
Ti 0.5, 0.31, 0.29
Ti 0.5, 0.... | |
For the adsorbate '*CH2OH', which of the following two surfaces exhibits stronger adsorption?
**Surface A:**
lattice:
a = 9.1 , b = 9.1 , c = 9.1 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Na 0.88, 0.7, 0.05
Na 0.06, 0.06, 0.06
Na 0.2, 0.45, 0.12
Na 0.81, 0.31, 0.19
Na 0.45, 0.12, 0.2
Na 0.55, 0.62,... | B | |
**Generated Surface for Adsorbate:** *COCH3
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 5.1 , b = 5.9 , c = 9.5 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Bi 0.16, 0.5, 0.0
Bi 0.5, 0.0, 0.25
Bi 0.5, 0.0, 0.75
Pd 1.0, 0.25, 0.25
Pd 1.0, 0.25, 0.75
Pd 1.0, 0.75, 0.25
Pd 1.0, 0.75, 0.75
Pd 0.33, 0.25, 0.5
Pd 0.67, 0.25, 0.0
Pd 0.67, 0.75, 0.0
Pd 0.33, 0.75, 0.5
Pd 0.85, 0.0, 0... | |
**Generated Surface for Adsorbate:** *ONH
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 3.3 , b = 3.3 , c = 17.7 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Mo 0.0, 0.0, 0.0
Se 0.33, 0.67, 0.09
Se 0.33, 0.67, 0.91
Cut with Miller Index (1,0,0)
It could adsorb with *ONH, the z-matrix of the local structure of adsorption is: | |
For the adsorbate '*ONH', which surface has the weakest adsorption?
A. lattice:
a = 4.1 , b = 7.1 , c = 8.2 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Y 0.25, 0.05, 0.31
Y 0.25, 0.55, 0.19
Y 0.75, 0.95, 0.69
Y 0.75, 0.45, 0.81
Zn 0.25, 0.63, 0.56
Zn 0.25, 0.13, 0.94
Zn 0.75, 0.37, 0.44
Zn 0.75, 0.87,... | C | |
**Generated Surface for Adsorbate:** *CH2CH2OH
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 3.9 , b = 3.9 , c = 5.2 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Ni 0.0, 0.0, 0.0
Te 0.33, 0.67, 0.25
Te 0.67, 0.33, 0.75
Cut with Miller Index (2,1,1)
It could adsorb with *CH2CH2OH, the z-matrix of the local structure of adsorption is: | |
**Generated Surface for Adsorbate:** *OCH3
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 6.1 , b = 6.1 , c = 6.1 , α = 131.1°, β = 111.7°, γ = 88.5°
and the atoms positions:
Rb 0.78, 0.28, 0.5
Rb 0.22, 0.72, 0.5
S 0.15, 0.0, 0.15
S 0.85, 0.0, 0.85
Cut with Miller Index (0,1,2)
It could adsorb with *OCH3, the z-matrix of the local structure of adsorption is: | |
**Generated Surface for Adsorbate:** *COCHO
**Objective:** Generate a surface that has a **moderate adsorption strength** for the given adsorbate. | lattice:
a = 4.0 , b = 4.0 , c = 4.0 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Ti 0.0, 0.0, 0.0
Pt 0.5, 0.5, 0.0
Pt 0.5, 0.0, 0.5
Pt 0.0, 0.5, 0.5
Cut with Miller Index (2,1,0)
It could adsorb with *COCHO, the z-matrix of the local structure of adsorption is: | |
Given the surface and adsorbate below, classify the adsorption strength. (Strong: E_ads <= -1.5 eV, Weak: E_ads >= -0.5 eV, Moderate: otherwise)
**Surface:**
lattice:
a = 4.1 , b = 4.1 , c = 7.3 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Na 0.0, 0.5, 0.36
Na 0.5, 0.0, 0.64
Al 0.0, 0.0, 0.0
Al 0.5, 0... | C (Weak) | |
**Generated Surface for Adsorbate:** *OH2
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 4.0 , b = 4.0 , c = 4.0 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Ti 0.0, 0.0, 0.0
Al 0.5, 0.5, 0.0
Al 0.5, 0.0, 0.5
Al 0.0, 0.5, 0.5
Cut with Miller Index (1,0,0)
It could adsorb with *OH2, the z-matrix of the local structure of adsorption is: | |
**Generated Surface for Adsorbate:** *N2
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 8.5 , b = 8.5 , c = 8.5 , α = 60.0°, β = 60.0°, γ = 60.0°
and the atoms positions:
Hf 0.69, 0.69, 0.31
Hf 0.31, 0.69, 0.31
Hf 0.69, 0.31, 0.31
Hf 0.31, 0.31, 0.69
Hf 0.69, 0.31, 0.69
Hf 0.31, 0.69, 0.69
Al 0.88, 0.88, 0.36
Al 0.88, 0.36, 0.88
Al 0.36, 0.88, 0.88
Al 0.88, 0.88, 0.88
Al 0.12, 0.12, 0.64
A... | |
**Generated Surface for Adsorbate:** *OHCH2CH3
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 4.5 , b = 14.2 , c = 16.2 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Sr 0.0, 0.84, 0.18
Sr 0.0, 0.16, 0.82
Sr 0.0, 0.34, 0.32
Sr 0.0, 0.66, 0.68
In 0.5, 0.52, 0.37
In 0.5, 0.48, 0.63
In 0.5, 0.02, 0.13
In 0.5, 0.98, 0.87
In 0.5, 0.67, 0.12
In 0.5, 0.33, 0.88
In 0.5, 0.17, 0.38
In 0.5, 0.... | |
True or False:
Statement: The adsorption energy of '*CH2' on the surface defined by...
lattice:
a = 4.4 , b = 4.4 , c = 8.4 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Sr 0.0, 0.0, 0.0
Sr 0.0, 0.0, 0.5
Ag 0.67, 0.33, 0.25
Ag 0.33, 0.67, 0.75
P 0.67, 0.33, 0.75
P 0.33, 0.67, 0.25
...cut with Miller I... | True | |
**Generated Surface for Adsorbate:** *COHCHOH
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 3.9 , b = 6.5 , c = 7.4 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Zr 0.75, 0.52, 0.32
Zr 0.25, 0.98, 0.82
Zr 0.75, 0.02, 0.18
Zr 0.25, 0.48, 0.68
P 0.25, 0.72, 0.12
P 0.25, 0.22, 0.38
P 0.75, 0.28, 0.88
P 0.75, 0.78, 0.62
Ru 0.25, 0.35, 0.06
Ru 0.25, 0.85, 0.44
Ru 0.75, 0.15, 0.56
Ru 0.... | |
For the adsorbate '*C', which surface has the weakest adsorption?
A. lattice:
a = 5.3 , b = 5.3 , c = 5.3 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Ta 0.25, 0.0, 0.5
Ta 0.75, 0.0, 0.5
Ta 0.0, 0.5, 0.25
Ta 0.0, 0.5, 0.75
Ta 0.5, 0.75, 0.0
Ta 0.5, 0.25, 0.0
Sn 0.0, 0.0, 0.0
Sn 0.5, 0.5, 0.5 Cut with M... | C | |
**Generated Surface for Adsorbate:** *COHCH3
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 6.9 , b = 6.9 , c = 6.9 , α = 131.4°, β = 131.4°, γ = 71.2°
and the atoms positions:
Al 0.5, 0.5, 0.0
Al 0.25, 0.75, 0.5
Cu 0.0, 0.0, 0.0
Cu 0.75, 0.25, 0.5
Se 0.13, 0.12, 0.5
Se 0.88, 0.38, 0.0
Se 0.38, 0.87, 1.0
Se 0.62, 0.62, 0.5
Cut with Miller Index (2,1,1)
It could adsorb with *COHCH3, the z-matri... | |
**Generated Surface for Adsorbate:** *N
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 7.4 , b = 7.4 , c = 3.6 , α = 90.0°, β = 90.0°, γ = 148.8°
and the atoms positions:
Y 0.36, 0.64, 0.5
Y 0.64, 0.36, 0.5
In 0.0, 0.0, 0.0
Ni 0.8, 0.2, 0.0
Ni 0.2, 0.8, 0.0
Cut with Miller Index (2,1,0)
It could adsorb with *N, the z-matrix of the local structure of adsorption is: | |
For the adsorbate 'CH2*CO', which surface has the weakest adsorption?
A. lattice:
a = 5.3 , b = 5.4 , c = 16.8 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Y 0.25, 0.48, 0.36
Y 0.25, 0.98, 0.14
Y 0.75, 0.52, 0.64
Y 0.75, 0.02, 0.86
Y 0.25, 0.01, 0.65
Y 0.25, 0.51, 0.85
Y 0.75, 0.99, 0.35
Y 0.75, 0.49, ... | D | |
For the adsorbate '*CH3', which surface has the weakest adsorption?
A. lattice:
a = 10.0 , b = 10.0 , c = 4.0 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Sr 0.27, 0.22, 0.5
Sr 0.56, 0.64, 0.0
Sr 0.36, 0.92, 0.0
Sr 0.08, 0.44, 0.0
Sr 0.67, 0.33, 0.0
Sr 0.95, 0.73, 0.5
Sr 0.78, 0.05, 0.5
H 0.56, 0.12, ... | B | |
**Generated Surface for Adsorbate:** *CCH
**Objective:** Generate a surface that has a **moderate adsorption strength** for the given adsorbate. | lattice:
a = 7.8 , b = 7.8 , c = 7.8 , α = 96.2°, β = 96.2°, γ = 141.5°
and the atoms positions:
Nb 0.25, 0.75, 0.5
Nb 0.75, 0.25, 0.5
Nb 0.22, 0.08, 0.3
Nb 0.78, 0.92, 0.7
Nb 0.28, 0.58, 0.85
Nb 0.72, 0.42, 0.15
Nb 0.08, 0.78, 0.85
Nb 0.92, 0.22, 0.15
Nb 0.58, 0.72, 0.3
Nb 0.42, 0.28, 0.7
Ga 0.75, 0.75, 0.0
Ga 0.25... | |
For the adsorbate '*CH2OH', which surface has the weakest adsorption?
A. lattice:
a = 6.5 , b = 6.5 , c = 2.7 , α = 78.5°, β = 77.3°, γ = 24.2°
and the atoms positions:
Mo 0.34, 0.34, 0.66
Mo 0.66, 0.66, 0.34
Rh 0.0, 0.0, 0.0 Cut with Miller Index (0,1,1)
B. lattice:
a = 5.3 , b = 5.3 , c = 3.8 , α = 90.0°, β = 90... | C | |
For the adsorbate '*NHNH', which surface has the weakest adsorption?
A. lattice:
a = 2.5 , b = 2.5 , c = 4.1 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Ni 0.33, 0.67, 0.25
Ni 0.67, 0.33, 0.75 Cut with Miller Index (2,1,1)
B. lattice:
a = 6.9 , b = 6.9 , c = 6.4 , α = 63.9°, β = 63.9°, γ = 30.8°
a... | B | |
For the adsorbate '*CHOHCH2', which of the following two surfaces exhibits stronger adsorption?
**Surface A:**
lattice:
a = 9.1 , b = 9.1 , c = 7.8 , α = 64.9°, β = 64.9°, γ = 26.9°
and the atoms positions:
Al 0.87, 0.87, 0.16
Al 0.79, 0.79, 0.92
Al 0.59, 0.59, 0.2
Al 0.59, 0.59, 0.63
Al 0.13, 0.13, 0.84
Al 0.74, 0... | A | |
For the adsorbate '*O', which surface has the strongest adsorption?
A. lattice:
a = 7.6 , b = 8.8 , c = 11.2 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Sc 0.03, 0.25, 0.51
Sc 0.97, 0.75, 0.49
Sc 0.47, 0.75, 0.01
Sc 0.53, 0.25, 0.99
Sc 0.35, 0.25, 0.28
Sc 0.65, 0.75, 0.72
Sc 0.15, 0.75, 0.78
Sc 0.85, ... | B | |
For the adsorbate '*CH*CH', which surface has the strongest adsorption?
A. lattice:
a = 9.6 , b = 9.6 , c = 9.6 , α = 34.9°, β = 34.9°, γ = 34.9°
and the atoms positions:
K 0.38, 0.38, 0.38
K 0.21, 0.21, 0.21
K 0.79, 0.79, 0.79
K 0.62, 0.62, 0.62
Zn 0.0, 0.0, 0.0
As 0.09, 0.09, 0.09
As 0.91, 0.91, 0.91 Cut with Mill... | B | |
For the adsorbate '*ONNH2', which surface has the weakest adsorption?
A. lattice:
a = 8.4 , b = 8.4 , c = 11.9 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Zn 0.5, 0.72, 0.61
Zn 0.78, 0.0, 0.11
Zn 0.22, 0.0, 0.11
Zn 0.0, 0.78, 0.89
Zn 0.0, 0.22, 0.89
Zn 0.5, 0.28, 0.61
Zn 0.72, 0.5, 0.39
Zn 0.28, 0.5, ... | C | |
For the adsorbate '*COHCHO', which of the following two surfaces exhibits stronger adsorption?
**Surface A:**
lattice:
a = 8.7 , b = 8.7 , c = 8.7 , α = 138.1°, β = 127.8°, γ = 69.1°
and the atoms positions:
Cs 0.97, 0.15, 0.83
Cs 0.03, 0.85, 0.17
Cs 0.68, 0.35, 0.33
Cs 0.32, 0.65, 0.67
Si 0.5, 0.75, 0.25
Si 0.5, 0... | A | |
**Generated Surface for Adsorbate:** *OCHCH3
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 5.9 , b = 8.6 , c = 14.9 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Zr 0.5, 1.0, 0.33
Zr 0.5, 0.5, 0.83
Zr 0.5, 0.5, 0.17
Zr 0.5, 1.0, 0.67
Zr 1.0, 0.5, 0.17
Zr 1.0, 1.0, 0.67
Zr 1.0, 1.0, 0.33
Zr 1.0, 0.5, 0.83
Zr 0.77, 0.27, 0.0
Zr 0.75, 0.75, 0.5
Zr 0.75, 0.37, 0.38
Zr 0.77, 0.87, 0.8... | |
For the following adsorbates on the given surface, sort them in **strongest to weakest order of adsorption strength**.
**Adsorption strength** is determined by the **adsorption energy** (more negative energy indicates stronger adsorption).
**Surface Description:**
lattice:
a = 5.8 , b = 9.3 , c = 11.6 , α = 90.0°, β ... | *NH3, *ONH, *CH*COH | |
**Generated Surface for Adsorbate:** *CHOHCH2OH
**Objective:** Generate a surface that has a **moderate adsorption strength** for the given adsorbate. | lattice:
a = 3.3 , b = 5.4 , c = 6.0 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Fe 0.5, 0.5, 0.06
Fe 0.5, 1.0, 0.94
P 0.5, 0.32, 0.71
P 0.5, 0.82, 0.29
P 0.0, 0.69, 0.85
P 0.0, 0.19, 0.15
W 0.0, 0.5, 0.45
W 0.0, 1.0, 0.55
Cut with Miller Index (2,1,2)
It could adsorb with *CHOHCH2OH, the z-matrix of ... | |
**Generated Surface for Adsorbate:** *CCHOH
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 2.8 , b = 2.8 , c = 4.5 , α = 90.0°, β = 90.0°, γ = 109.9°
and the atoms positions:
Nb 0.5, 0.5, 0.5
Mo 0.0, 0.0, 0.0
Cut with Miller Index (0,1,0)
It could adsorb with *CCHOH, the z-matrix of the local structure of adsorption is: | |
For the following adsorbates on the given surface, sort them in **strongest to weakest order of adsorption strength**.
**Adsorption strength** is determined by the **adsorption energy** (more negative energy indicates stronger adsorption).
**Surface Description:**
lattice:
a = 3.5 , b = 5.9 , c = 6.7 , α = 90.0°, β =... | *COHCHOH, *COHCHO, *N | |
**Generated Surface for Adsorbate:** *NO3
**Objective:** Generate a surface that has a **moderate adsorption strength** for the given adsorbate. | lattice:
a = 3.8 , b = 3.8 , c = 5.3 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Ca 0.67, 0.33, 0.75
Ca 0.33, 0.67, 0.25
H 0.67, 0.33, 0.25
H 0.33, 0.67, 0.75
H 0.0, 0.0, 0.0
H 0.0, 0.0, 0.5
Cut with Miller Index (2,1,2)
It could adsorb with *NO3, the z-matrix of the local structure of adsorption is: | |
For the adsorbate '*CH2CH2OH', which surface has the strongest adsorption?
A. lattice:
a = 8.7 , b = 8.7 , c = 5.3 , α = 90.0°, β = 90.0°, γ = 104.3°
and the atoms positions:
Ga 0.33, 0.23, 0.75
Ga 0.61, 0.39, 0.5
Ga 0.67, 0.77, 0.25
Ga 0.91, 0.63, 0.25
Ga 0.33, 0.92, 0.75
Ga 0.67, 0.08, 0.25
Ga 0.08, 0.67, 0.75
Ga ... | C | |
For the following adsorbates on the given surface, sort them in **strongest to weakest order of adsorption strength**.
**Adsorption strength** is determined by the **adsorption energy** (more negative energy indicates stronger adsorption).
**Surface Description:**
lattice:
a = 4.2 , b = 6.9 , c = 7.5 , α = 90.0°, β =... | *CH2CH3, *NONH, *CCHO | |
**Generated Surface for Adsorbate:** *COHCHO
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 5.9 , b = 5.9 , c = 4.8 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Ti 0.16, 0.33, 0.25
Ti 0.67, 0.84, 0.25
Ti 0.16, 0.84, 0.25
Ti 0.84, 0.67, 0.75
Ti 0.33, 0.16, 0.75
Ti 0.84, 0.16, 0.75
In 0.33, 0.67, 0.75
In 0.67, 0.33, 0.25
Cut with Miller Index (2,-1,2)
It could adsorb with *COHCHO,... | |
For the adsorbate 'CH2*CO', which surface has the strongest adsorption?
A. lattice:
a = 21.2 , b = 21.2 , c = 21.2 , α = 10.4°, β = 10.4°, γ = 10.4°
and the atoms positions:
Zr 0.56, 0.56, 0.56
Zr 0.06, 0.06, 0.06
Zr 0.44, 0.44, 0.44
Zr 0.94, 0.94, 0.94
Zr 0.5, 0.5, 0.5
Te 0.86, 0.86, 0.86
Te 0.36, 0.36, 0.36
Te 0.1... | C | |
**Generated Surface for Adsorbate:** *COCHO
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 2.5 , b = 2.5 , c = 2.4 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Fe 0.0, 0.0, 0.0
Cut with Miller Index (1,1,0)
It could adsorb with *COCHO, the z-matrix of the local structure of adsorption is: | |
**Generated Surface for Adsorbate:** *CH3
**Objective:** Generate a surface that has a **moderate adsorption strength** for the given adsorbate. | lattice:
a = 3.9 , b = 3.9 , c = 3.9 , α = 60.0°, β = 60.0°, γ = 60.0°
and the atoms positions:
Ca 0.0, 0.0, 0.0
Cut with Miller Index (1,1,0)
It could adsorb with *CH3, the z-matrix of the local structure of adsorption is: | |
For the adsorbate '*N*NO', which surface has the strongest adsorption?
A. lattice:
a = 3.7 , b = 3.7 , c = 6.1 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Ti 0.0, 0.0, 0.5
Ti 0.0, 0.0, 0.0
As 0.67, 0.33, 0.75
As 0.33, 0.67, 0.25 Cut with Miller Index (1,0,0)
B. lattice:
a = 5.1 , b = 5.1 , c = 5.1 ... | A | |
**Generated Surface for Adsorbate:** *ONH
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 9.6 , b = 5.7 , c = 8.4 , α = 69.8°, β = 90.0°, γ = 90.0°
and the atoms positions:
P 0.76, 0.88, 0.75
P 0.26, 0.12, 0.75
P 0.24, 0.12, 0.25
P 0.74, 0.88, 0.25
Pd 0.87, 0.53, 0.93
Pd 0.37, 0.47, 0.57
Pd 0.13, 0.47, 0.07
Pd 0.63, 0.53, 0.43
Pd 0.13, 0.77, 0.43
Pd 0.63, 0.23, 0.07
Pd 0.87, 0.23, 0.57
Pd 0.... | |
True or False:
Statement: The adsorption energy of '*N*NO' on the surface defined by...
lattice:
a = 5.8 , b = 5.8 , c = 7.4 , α = 51.7°, β = 51.7°, γ = 46.4°
and the atoms positions:
Ca 0.55, 0.55, 0.2
Ca 0.45, 0.45, 0.8
Al 0.16, 0.16, 0.4
Al 0.84, 0.84, 0.6
Ga 0.84, 0.84, 0.22
Ga 0.16, 0.16, 0.78
...cut with Mill... | True | |
For the adsorbate '*CHOCH2OH', which surface has the weakest adsorption?
A. lattice:
a = 3.3 , b = 3.3 , c = 17.7 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Mo 0.0, 0.0, 0.0
Se 0.33, 0.67, 0.09
Se 0.33, 0.67, 0.91 Cut with Miller Index (2,1,0)
B. lattice:
a = 2.7 , b = 2.7 , c = 3.7 , α = 90.0°, β... | D | |
True or False:
Statement: The adsorption energy of '*OH2' on the surface defined by...
lattice:
a = 4.6 , b = 12.2 , c = 14.4 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Ca 0.0, 0.68, 0.99
Ca 0.0, 0.82, 0.49
Ca 0.0, 0.41, 0.75
Ca 0.0, 0.91, 0.75
Ca 0.0, 0.59, 0.25
Ca 0.0, 0.18, 0.51
Ca 0.0, 0.09, 0.2... | True | |
For the adsorbate '*CHOHCH3', which surface has the strongest adsorption?
A. lattice:
a = 6.9 , b = 6.9 , c = 9.7 , α = 56.6°, β = 56.6°, γ = 27.2°
and the atoms positions:
Mo 0.75, 0.75, 0.37
Mo 0.25, 0.25, 0.63
Mo 0.65, 0.65, 0.13
Mo 0.35, 0.35, 0.87
As 0.87, 0.87, 0.05
As 0.13, 0.13, 0.95
As 0.59, 0.59, 0.69
As 0... | B | |
For the adsorbate '*NONH', which surface has the strongest adsorption?
A. lattice:
a = 8.1 , b = 8.1 , c = 5.4 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Ti 0.24, 0.0, 0.25
Ti 0.24, 0.24, 0.75
Ti 0.0, 0.76, 0.75
Ti 0.0, 0.24, 0.25
Ti 0.76, 0.76, 0.25
Ti 0.76, 0.0, 0.75
Ti 0.33, 0.67, 0.0
Ti 0.67, 0.... | A | |
**Generated Surface for Adsorbate:** *C*C
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 4.0 , b = 4.0 , c = 7.0 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Ca 0.0, 0.0, 0.0
Mn 0.33, 0.67, 0.62
Mn 0.67, 0.33, 0.38
As 0.67, 0.33, 0.73
As 0.33, 0.67, 0.27
Cut with Miller Index (1,0,2)
It could adsorb with *C*C, the z-matrix of the local structure of adsorption is: | |
Given the surface and adsorbate below, classify the adsorption strength. (Strong: E_ads <= -1.5 eV, Weak: E_ads >= -0.5 eV, Moderate: otherwise)
**Surface:**
lattice:
a = 4.6 , b = 4.6 , c = 4.6 , α = 89.9°, β = 89.9°, γ = 89.9°
and the atoms positions:
V 0.0, 0.75, 0.25
V 0.75, 0.25, 0.0
V 0.25, 0.0, 0.75
Cr 0.5, ... | A (Strong) | |
For the adsorbate '*CCHOH', which surface has the weakest adsorption?
A. lattice:
a = 4.2 , b = 5.4 , c = 7.8 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Zn 0.25, 0.31, 0.9
Zn 0.25, 0.81, 0.6
Zn 0.75, 0.69, 0.1
Zn 0.75, 0.19, 0.4
Pd 0.25, 0.82, 0.93
Pd 0.25, 0.32, 0.57
Pd 0.75, 0.18, 0.07
Pd 0.75, 0.6... | B | |
For the adsorbate '*CHCO', which surface has the weakest adsorption?
A. lattice:
a = 5.9 , b = 5.9 , c = 5.9 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
P 0.89, 0.39, 0.11
P 0.39, 0.11, 0.89
P 0.11, 0.89, 0.39
P 0.61, 0.61, 0.61
Rh 0.49, 0.99, 0.51
Rh 0.99, 0.51, 0.49
Rh 0.51, 0.49, 0.99
Rh 0.01, 0.01... | B | |
**Generated Surface for Adsorbate:** *N*NO
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 9.6 , b = 9.6 , c = 9.6 , α = 30.5°, β = 30.5°, γ = 30.5°
and the atoms positions:
Ta 0.84, 0.84, 0.84
Ta 0.16, 0.16, 0.16
Ta 0.65, 0.65, 0.65
Ta 0.35, 0.35, 0.35
Ta 0.55, 0.55, 0.55
Ta 0.45, 0.45, 0.45
Zn 0.0, 0.0, 0.0
Zn 0.91, 0.41, 0.91
Zn 0.91, 0.91, 0.41
Zn 0.41, 0.91, 0.91
Zn 0.09, 0.59, 0.09
Zn 0... | |
**Generated Surface for Adsorbate:** *ONNH2
**Objective:** Generate a surface that has a **moderate adsorption strength** for the given adsorbate. | lattice:
a = 4.4 , b = 4.4 , c = 11.7 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Sr 0.0, 0.5, 0.23
Sr 0.5, 0.0, 0.77
Mn 0.0, 0.0, 0.5
Mn 0.5, 0.5, 0.5
Sb 0.0, 0.0, 0.0
Sb 0.5, 0.5, 0.0
Sb 0.0, 0.5, 0.64
Sb 0.5, 0.0, 0.36
Cut with Miller Index (2,1,0)
It could adsorb with *ONNH2, the z-matrix of the l... | |
**Generated Surface for Adsorbate:** *NO2
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 6.4 , b = 6.4 , c = 6.2 , α = 61.5°, β = 61.5°, γ = 32.5°
and the atoms positions:
Fe 0.0, 0.0, 0.0
Co 0.74, 0.74, 0.28
Co 0.26, 0.26, 0.72
Se 0.87, 0.87, 0.45
Se 0.13, 0.13, 0.55
Se 0.64, 0.64, 0.02
Se 0.36, 0.36, 0.98
Cut with Miller Index (2,1,2)
It could adsorb with *NO2, the z-matrix of the local s... | |
Given the surface and adsorbate below, classify the adsorption strength. (Strong: E_ads <= -1.5 eV, Weak: E_ads >= -0.5 eV, Moderate: otherwise)
**Surface:**
lattice:
a = 3.3 , b = 3.3 , c = 13.8 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Ta 0.0, 0.0, 0.25
Ta 0.0, 0.0, 0.75
S 0.33, 0.67, 0.14
S 0.6... | C (Weak) | |
For the adsorbate '*OH', which surface has the strongest adsorption?
A. lattice:
a = 7.0 , b = 7.0 , c = 7.0 , α = 158.4°, β = 142.7°, γ = 43.5°
and the atoms positions:
P 0.28, 0.82, 0.46
P 0.64, 0.18, 0.46
P 0.8, 0.5, 0.3
N 0.46, 0.73, 0.74
N 0.01, 0.27, 0.74
N 0.47, 0.4, 0.08
N 0.99, 0.0, 0.99
N 0.68, 0.6, 0.08 C... | A | |
For the adsorbate '*CHCH2', which surface has the weakest adsorption?
A. lattice:
a = 5.6 , b = 5.6 , c = 5.6 , α = 134.8°, β = 134.8°, γ = 65.9°
and the atoms positions:
Hf 0.75, 0.25, 0.5
Hf 0.25, 0.75, 0.5
Hf 0.5, 0.5, 0.0
Sn 0.0, 0.0, 0.0 Cut with Miller Index (2,1,1)
B. lattice:
a = 3.0 , b = 3.0 , c = 4.1 , ... | C | |
**Generated Surface for Adsorbate:** *COHCH3
**Objective:** Generate a surface that has a **moderate adsorption strength** for the given adsorbate. | lattice:
a = 6.8 , b = 6.8 , c = 6.8 , α = 28.6°, β = 28.6°, γ = 28.6°
and the atoms positions:
Nb 0.0, 0.0, 0.0
S 0.75, 0.75, 0.75
S 0.59, 0.59, 0.59
Cut with Miller Index (1,0,-2)
It could adsorb with *COHCH3, the z-matrix of the local structure of adsorption is: | |
For the adsorbate '*N*NO', which of the following two surfaces exhibits stronger adsorption?
**Surface A:**
lattice:
a = 5.5 , b = 6.4 , c = 7.3 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Cs 0.5, 0.25, 0.29
Cs 0.5, 0.75, 0.71
Te 0.0, 0.75, 0.29
Te 0.0, 0.25, 0.71
Au 0.0, 0.0, 0.0
Au 0.0, 0.5, 0.0 Cu... | B | |
**Generated Surface for Adsorbate:** *O
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 6.0 , b = 6.0 , c = 12.6 , α = 79.0°, β = 79.0°, γ = 66.6°
and the atoms positions:
Ca 0.39, 0.61, 0.75
Ca 0.61, 0.39, 0.25
Ca 0.68, 0.19, 0.0
Ca 0.81, 0.32, 0.5
Ca 0.32, 0.81, 1.0
Ca 0.19, 0.68, 0.5
Ca 0.73, 0.95, 0.72
Ca 0.05, 0.27, 0.78
Ca 0.27, 0.05, 0.28
Ca 0.95, 0.73, 0.22
Os 0.32, 0.14, 0.56
Os 0... | |
For the adsorbate '*CH2CH2OH', which of the following two surfaces exhibits stronger adsorption?
**Surface A:**
lattice:
a = 9.2 , b = 9.2 , c = 9.2 , α = 17.3°, β = 17.3°, γ = 17.3°
and the atoms positions:
Mo 1.0, 1.0, 1.0
Pd 0.5, 0.5, 0.5
Pd 0.75, 0.75, 0.75
Rh 0.25, 0.25, 0.25 Cut with Miller Index (1,0,0)
Adso... | B | |
For the following adsorbates on the given surface, sort them in **strongest to weakest order of adsorption strength**.
**Adsorption strength** is determined by the **adsorption energy** (more negative energy indicates stronger adsorption).
**Surface Description:**
lattice:
a = 11.6 , b = 11.6 , c = 10.6 , α = 85.2°, ... | *CHOHCH2OH, *OH2, *NO | |
True or False:
Statement: The adsorption energy of '*C' on the surface defined by...
lattice:
a = 15.9 , b = 15.9 , c = 15.9 , α = 164.6°, β = 164.6°, γ = 21.9°
and the atoms positions:
Sc 0.08, 0.58, 0.5
Sc 0.33, 0.33, 0.0
Sc 0.67, 0.67, 0.0
Sc 0.42, 0.92, 0.5
Sn 0.91, 0.41, 0.5
Sn 0.16, 0.16, 0.0
Sn 0.84, 0.84, 0... | True | |
For the adsorbate '*CHOCH2OH', which surface has the strongest adsorption?
A. lattice:
a = 6.0 , b = 6.0 , c = 7.5 , α = 75.7°, β = 75.7°, γ = 30.5°
and the atoms positions:
Al 0.06, 0.06, 0.39
Al 0.11, 0.11, 0.78
Al 0.78, 0.78, 0.44
Al 0.45, 0.45, 0.11
Ga 0.72, 0.72, 0.06
Ga 0.39, 0.39, 0.72
N 0.85, 0.85, 0.19
N 0.... | A | |
**Generated Surface for Adsorbate:** *H
**Objective:** Generate a surface that has a **moderate adsorption strength** for the given adsorbate. | lattice:
a = 8.4 , b = 8.4 , c = 6.7 , α = 89.1°, β = 89.1°, γ = 75.4°
and the atoms positions:
Sr 0.99, 0.25, 0.46
Sr 0.75, 0.01, 0.04
Sr 0.01, 0.75, 0.54
Sr 0.25, 0.99, 0.96
Sr 0.6, 0.4, 0.75
Sr 0.4, 0.6, 0.25
Al 0.58, 0.83, 0.58
Al 0.17, 0.42, 0.92
Al 0.42, 0.17, 0.42
Al 0.83, 0.58, 0.08
P 0.7, 0.06, 0.52
P 0.94,... | |
**Generated Surface for Adsorbate:** *COHCH3
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 6.4 , b = 6.4 , c = 7.8 , α = 95.1°, β = 106.3°, γ = 118.9°
and the atoms positions:
Hg 0.13, 0.75, 0.35
Hg 0.87, 0.25, 0.65
P 0.54, 0.56, 0.66
P 0.46, 0.44, 0.34
S 0.51, 0.15, 0.3
S 0.49, 0.85, 0.7
S 0.09, 0.35, 0.2
S 0.91, 0.65, 0.8
S 0.28, 0.26, 0.72
S 0.72, 0.74, 0.28
Cut with Miller Index (1,-2,2)
... | |
For the adsorbate '*OCH2CH3', which of the following two surfaces exhibits stronger adsorption?
**Surface A:**
lattice:
a = 5.7 , b = 5.7 , c = 5.7 , α = 134.9°, β = 134.9°, γ = 65.7°
and the atoms positions:
Zr 0.5, 0.5, 0.0
Zr 0.25, 0.75, 0.5
Zr 0.75, 0.25, 0.5
Sn 0.0, 0.0, 0.0 Cut with Miller Index (0,0,1)
Adsor... | A | |
**Generated Surface for Adsorbate:** *NO
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 6.7 , b = 6.7 , c = 2.8 , α = 90.0°, β = 90.0°, γ = 115.1°
and the atoms positions:
V 0.23, 0.77, 0.5
V 0.5, 0.5, 0.5
V 0.0, 0.0, 0.5
V 0.77, 0.23, 0.5
Ir 0.86, 0.6, 0.0
Ir 0.4, 0.14, 0.0
Ir 0.14, 0.4, 0.0
Ir 0.6, 0.86, 0.0
Cut with Miller Index (0,1,1)
It could adsorb with *NO, the z-matrix of the loca... | |
**Generated Surface for Adsorbate:** *OCH2CHOH
**Objective:** Generate a surface that has a **moderate adsorption strength** for the given adsorbate. | lattice:
a = 5.8 , b = 5.8 , c = 5.8 , α = 115.7°, β = 115.7°, γ = 97.7°
and the atoms positions:
Pb 0.75, 0.75, 0.0
Pb 0.25, 0.25, 0.0
S 0.12, 0.62, 0.74
S 0.88, 0.38, 0.26
S 0.62, 0.88, 0.5
S 0.38, 0.12, 0.5
Cut with Miller Index (2,1,0)
It could adsorb with *OCH2CHOH, the z-matrix of the local structure of adsorp... | |
For the adsorbate '*ONNH2', which surface has the strongest adsorption?
A. lattice:
a = 3.1 , b = 3.1 , c = 20.2 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Si 0.33, 0.67, 0.88
Si 0.33, 0.67, 0.63
Si 0.0, 0.0, 0.0
Si 0.67, 0.33, 0.75
Si 0.67, 0.33, 0.38
Si 0.33, 0.67, 0.25
Si 0.0, 0.0, 0.5
Si 0.67, 0... | A | |
For the following adsorbates on the given surface, sort them in **strongest to weakest order of adsorption strength**.
**Adsorption strength** is determined by the **adsorption energy** (more negative energy indicates stronger adsorption).
**Surface Description:**
lattice:
a = 4.0 , b = 5.9 , c = 10.6 , α = 86.4°, β ... | *CCH2, *OCH3, *O | |
For the adsorbate '*N2', which of the following two surfaces exhibits stronger adsorption?
**Surface A:**
lattice:
a = 5.8 , b = 5.8 , c = 5.8 , α = 138.0°, β = 138.0°, γ = 60.9°
and the atoms positions:
Y 0.0, 0.0, 0.0
Si 0.62, 0.62, 0.0
Si 0.38, 0.38, 0.0
Pd 0.75, 0.25, 0.5
Pd 0.25, 0.75, 0.5 Cut with Miller Inde... | B | |
For the adsorbate '*C*C', which surface has the weakest adsorption?
A. lattice:
a = 9.5 , b = 9.5 , c = 9.7 , α = 59.6°, β = 59.6°, γ = 28.0°
and the atoms positions:
Ag 0.0, 0.0, 0.0
Te 0.12, 0.12, 0.39
Te 0.54, 0.54, 0.16
Te 0.46, 0.46, 0.84
Te 0.82, 0.82, 0.25
Te 0.18, 0.18, 0.75
Te 0.88, 0.88, 0.61
Mo 0.71, 0.71... | B | |
**Generated Surface for Adsorbate:** *OCH2CHOH
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 5.3 , b = 5.3 , c = 8.5 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Sc 0.33, 0.67, 0.56
Sc 0.67, 0.33, 0.06
Sc 0.67, 0.33, 0.44
Sc 0.33, 0.67, 0.94
Zn 0.0, 0.0, 0.0
Zn 0.0, 0.0, 0.5
Zn 0.17, 0.34, 0.25
Zn 0.83, 0.17, 0.75
Zn 0.34, 0.17, 0.75
Zn 0.66, 0.83, 0.25
Zn 0.17, 0.83, 0.25
Zn 0.8... | |
For the following adsorbates on the given surface, sort them in **strongest to weakest order of adsorption strength**.
**Adsorption strength** is determined by the **adsorption energy** (more negative energy indicates stronger adsorption).
**Surface Description:**
lattice:
a = 4.8 , b = 6.6 , c = 7.3 , α = 90.0°, β =... | *CHOHCH3, *CHOCHOH, *O | |
**Generated Surface for Adsorbate:** *CHCH2
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 5.9 , b = 5.9 , c = 5.9 , α = 122.9°, β = 122.9°, γ = 85.1°
and the atoms positions:
Si 0.0, 0.0, 0.0
Si 0.75, 0.25, 0.5
S 0.38, 0.34, 0.46
S 0.66, 0.12, 0.04
S 0.09, 0.62, 0.96
S 0.88, 0.91, 0.54
Cut with Miller Index (1,1,2)
It could adsorb with *CHCH2, the z-matrix of the local structure of adsorptio... | |
For the adsorbate '*CH4', which surface has the weakest adsorption?
A. lattice:
a = 5.6 , b = 5.6 , c = 8.0 , α = 57.6°, β = 57.6°, γ = 34.1°
and the atoms positions:
Zr 0.08, 0.08, 0.16
Zr 0.92, 0.92, 0.84
Zr 0.66, 0.66, 0.44
Zr 0.34, 0.34, 0.56
Cu 0.37, 0.37, 0.15
Cu 0.63, 0.63, 0.85 Cut with Miller Index (2,1,2)
... | B | |
**Generated Surface for Adsorbate:** *CHOCHOH
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 6.2 , b = 6.2 , c = 6.2 , α = 101.4°, β = 101.4°, γ = 127.1°
and the atoms positions:
Tl 0.65, 0.15, 0.8
Tl 0.15, 0.35, 0.5
Tl 0.85, 0.65, 0.5
Tl 0.35, 0.85, 0.2
Au 0.5, 0.5, 0.0
Au 0.0, 0.0, 0.0
Cut with Miller Index (1,1,0)
It could adsorb with *CHOCHOH, the z-matrix of the local structure of adsorpti... | |
**Generated Surface for Adsorbate:** *NO3
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 5.2 , b = 5.2 , c = 5.2 , α = 91.5°, β = 57.5°, γ = 119.3°
and the atoms positions:
Y 0.5, 0.75, 0.75
Y 0.0, 0.0, 1.0
Fe 0.75, 0.38, 0.88
Fe 0.25, 0.38, 0.38
Ni 0.25, 0.88, 0.38
Ni 0.75, 0.38, 0.38
Cut with Miller Index (1,0,1)
It could adsorb with *NO3, the z-matrix of the local structure of adsorption... | |
For the adsorbate '*CCH', which of the following two surfaces exhibits stronger adsorption?
**Surface A:**
lattice:
a = 3.1 , b = 5.3 , c = 6.1 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Mn 0.5, 0.49, 0.06
Mn 0.5, 0.99, 0.94
V 0.0, 0.51, 0.45
V 0.0, 0.01, 0.55
P 0.5, 0.32, 0.7
P 0.5, 0.82, 0.3
P 0.0... | A | |
**Generated Surface for Adsorbate:** *ONN(CH3)2
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 5.2 , b = 5.2 , c = 4.1 , α = 90.0°, β = 90.0°, γ = 142.9°
and the atoms positions:
Zr 0.14, 0.86, 0.0
Zr 0.86, 0.14, 0.5
Co 0.41, 0.59, 0.0
Ni 0.58, 0.42, 0.5
Cut with Miller Index (1,1,0)
It could adsorb with *ONN(CH3)2, the z-matrix of the local structure of adsorption is: | |
For the adsorbate '*OCH2CHOH', which of the following two surfaces exhibits stronger adsorption?
**Surface A:**
lattice:
a = 8.9 , b = 8.9 , c = 6.0 , α = 90.0°, β = 90.0°, γ = 120.0°
and the atoms positions:
Zr 0.33, 0.67, 0.0
Zr 0.67, 0.33, 0.5
Zr 0.67, 0.33, 0.0
Zr 0.33, 0.67, 0.5
Zr 0.28, 0.0, 0.25
Zr 0.28, 0.2... | B | |
**Generated Surface for Adsorbate:** *CCH
**Objective:** Generate a surface that has a **moderate adsorption strength** for the given adsorbate. | lattice:
a = 7.5 , b = 7.5 , c = 3.7 , α = 90.0°, β = 90.0°, γ = 151.4°
and the atoms positions:
Hf 0.9, 0.1, 0.75
Hf 0.1, 0.9, 0.25
Si 0.55, 0.45, 0.75
Si 0.45, 0.55, 0.25
Si 0.25, 0.75, 0.75
Si 0.75, 0.25, 0.25
Cut with Miller Index (1,2,0)
It could adsorb with *CCH, the z-matrix of the local structure of adsorpti... | |
For the following adsorbates on the given surface, sort them in **strongest to weakest order of adsorption strength**.
**Adsorption strength** is determined by the **adsorption energy** (more negative energy indicates stronger adsorption).
**Surface Description:**
lattice:
a = 12.4 , b = 11.7 , c = 7.1 , α = 78.2°, β... | *ONN(CH3)2, *CH2 | |
For the adsorbate '*NO2NO2', which surface has the weakest adsorption?
A. lattice:
a = 9.0 , b = 9.0 , c = 2.7 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
V 0.68, 0.18, 0.5
V 0.32, 0.82, 0.5
V 0.18, 0.32, 0.5
V 0.82, 0.68, 0.5
Ga 0.5, 0.0, 0.0
Ga 0.0, 0.5, 0.0
Ga 0.56, 0.71, 0.0
Ga 0.44, 0.29, 0.0
Ga ... | D | |
For the adsorbate '*ONN(CH3)2', which surface has the strongest adsorption?
A. lattice:
a = 9.8 , b = 6.9 , c = 18.8 , α = 86.1°, β = 90.0°, γ = 90.0°
and the atoms positions:
Rb 0.47, 0.93, 0.67
Rb 0.53, 0.07, 0.33
Rb 0.97, 0.07, 0.33
Rb 0.03, 0.93, 0.67
P 0.4, 0.84, 0.09
P 0.6, 0.16, 0.91
P 0.9, 0.16, 0.91
P 0.1, ... | D | |
**Generated Surface for Adsorbate:** *OHNNCH3
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 7.4 , b = 7.4 , c = 7.4 , α = 110.1°, β = 110.1°, γ = 110.1°
and the atoms positions:
P 0.5, 0.88, 0.7
P 0.7, 0.5, 0.88
P 0.88, 0.7, 0.5
P 0.08, 0.25, 0.45
P 0.45, 0.08, 0.25
P 0.25, 0.45, 0.08
Pd 0.89, 0.82, 0.25
Pd 0.25, 0.89, 0.82
Pd 0.82, 0.25, 0.89
Pd 0.7, 0.05, 0.13
Pd 0.13, 0.7, 0.05
Pd 0.05, 0.1... | |
True or False:
Statement: The adsorption energy of '*OCH2CH3' on the surface defined by...
lattice:
a = 4.6 , b = 4.6 , c = 4.6 , α = 60.0°, β = 60.0°, γ = 60.0°
and the atoms positions:
Ti 0.5, 0.5, 0.5
Al 0.0, 0.0, 0.0
Au 0.75, 0.75, 0.75
Au 0.25, 0.25, 0.25
...cut with Miller Index (1,0,0) is -4.18 eV. | True | |
For the following adsorbates on the given surface, sort them in **strongest to weakest order of adsorption strength**.
**Adsorption strength** is determined by the **adsorption energy** (more negative energy indicates stronger adsorption).
**Surface Description:**
lattice:
a = 5.2 , b = 9.4 , c = 9.6 , α = 90.0°, β =... | *COHCH3, *NO3 | |
For the adsorbate '*CCH', which surface has the strongest adsorption?
A. lattice:
a = 4.6 , b = 4.6 , c = 4.6 , α = 60.0°, β = 60.0°, γ = 60.0°
and the atoms positions:
Hf 0.0, 0.0, 0.0
Tc 0.75, 0.75, 0.75
Tc 0.25, 0.25, 0.25
Sn 0.5, 0.5, 0.5 Cut with Miller Index (1,0,0)
B. lattice:
a = 11.7 , b = 11.7 , c = 11.7... | A | |
**Generated Surface for Adsorbate:** *CH2CH3
**Objective:** Generate a surface that has a **strong adsorption strength** for the given adsorbate. | lattice:
a = 7.8 , b = 7.8 , c = 7.8 , α = 150.8°, β = 150.8°, γ = 41.7°
and the atoms positions:
Cs 0.0, 0.0, 0.0
Co 0.75, 0.25, 0.5
Co 0.25, 0.75, 0.5
Se 0.34, 0.34, 0.0
Se 0.66, 0.66, 0.0
Cut with Miller Index (2,1,0)
It could adsorb with *CH2CH3, the z-matrix of the local structure of adsorption is: | |
**Generated Surface for Adsorbate:** *NH
**Objective:** Generate a surface that has a **weak adsorption strength** for the given adsorbate. | lattice:
a = 7.2 , b = 7.2 , c = 7.2 , α = 93.4°, β = 93.4°, γ = 151.8°
and the atoms positions:
Ta 0.87, 0.19, 0.06
Ta 0.13, 0.81, 0.94
Ta 0.19, 0.13, 0.33
Ta 0.81, 0.87, 0.67
Ta 0.5, 0.5, 0.0
Ni 0.61, 0.09, 0.7
Ni 0.39, 0.91, 0.3
Ni 0.09, 0.39, 0.48
Ni 0.91, 0.61, 0.52
P 0.76, 0.44, 0.2
P 0.24, 0.56, 0.8
P 0.44, 0... | |
For the adsorbate '*H', which surface has the weakest adsorption?
A. lattice:
a = 3.8 , b = 6.4 , c = 7.1 , α = 90.0°, β = 90.0°, γ = 90.0°
and the atoms positions:
Hf 0.25, 0.01, 0.31
Hf 0.25, 0.51, 0.19
Hf 0.75, 0.99, 0.69
Hf 0.75, 0.49, 0.81
Co 0.25, 0.15, 0.93
Co 0.25, 0.65, 0.57
Co 0.75, 0.85, 0.07
Co 0.75, 0.3... | B | |
For the adsorbate '*OH2', which surface has the strongest adsorption?
A. lattice:
a = 3.1 , b = 3.1 , c = 3.1 , α = 109.5°, β = 109.5°, γ = 109.5°
and the atoms positions:
Hf 0.0, 0.0, 0.0 Cut with Miller Index (2,1,0)
B. lattice:
a = 6.7 , b = 6.7 , c = 6.7 , α = 96.2°, β = 96.2°, γ = 141.6°
and the atoms positi... | C |
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