Query: Lithium adsorption and migration in group IV-VI compounds and GeS/graphene heterostructures: A comparative study

Candidate papers:

abstract: By means of first principles calculations, the adsorption and transport properties of lithium (Li) in orthorhombic group IV VI compounds MX (M Ge, Sn; X S, Se) and GeS/graphene heterostructures have been systematically investigated. Strong interactions and distinct charge transfer between Li and compounds MX are observed. The Li diffusion barriers along the zigzag direction are found to be much lower than that along the armchair direction in monolayer and bulk MX, showing distinct anisotropic diffusion features. In particular, monolayer GeS has a lowest barrier of 0.173 eV (zigzag) among them and it will transit from a semiconductor to a metallic state after Li intercalation, indicating fast Li and electron transport properties. As a comparison, the addition of graphene in a GeS/graphene heterostructure could enhance its binding with Li, decrease the Li diffusion barrier and inhibit the volume expansion dramatically, suggesting a potential performance improvement. Our study not only reveals the directional transport properties of Li in MX, but also improves the understanding of the role of graphene in the MX/graphene heterostructure, and shows great potential application in the field of electrode materials.
author_names: Kuan-Rong Hao

Lincan Fang

Qing-Bo Yan

Gang Su
title: Lithium adsorption and migration in group IV VI compounds and GeS/graphene heterostructures: a comparative study.
venue: Physical chemistry chemical physics PCCP
year: 2018

abstract: Direct fabrication of large micropatterned single crystals. p1205 21 Feb 2003. (news) Academy plucks best biophysicists from a sea of mediocrity. p994 14 Feb 2003.
author_names: Aaas News

Eric Lu

Minmin Zhou

Rong Mocsai

Attila Myers

E Huang

B Jackson

Davide Ferrari

V Tybulewicz

Victor Lowell

Clifford A Lepore

J Koretzky

Gary Kahn

Mark L

Frederic Achard

Hugh Douglas Eva

Ernst-Detlef See Also Schulze

Jairaj K Acharya

Usha Acharya

Shetal Patel

E Koundakjian

Kunio Nagashima

Xianlin Han

Daniel L Adams

Jonathan C And Horton

Melissa D Adams

Mitch McVey

Jeff Sekelsky

John W Adamson

Gerd G Kochendoerfer

A W Adeleke

A See Kamdem-Toham

Alan Aderem

C Picard

Gerald H Haug

Girish S Agarwal

Marlan O Scully

Hugo Aguilaniu

Lena Gustafsson

Michel Rigoulet

Thomas Nystrom

Ferhaan Ahmad

Joachim P Schmitt

Misako Aida

Salai C Ammal

Joanna Aizenberg

David A Muller

John L Grazul

Don R Hamann

James W Ajioka

C J Su

Aravind B Akella

M S Alam

F Gao

Ahmet Alatas

Harald Sinn

Titus V Albu

Peter S Zuev

Maher Al-Dayeh

Joseph R Dwyer

Abdulaziz Al-ghonaium

Sami Al-Hajjar

Sulaiman Al-Jumaah

Andrei Allakhverdov

V A Pokrovsky

Andrew P See Brown

James H Allen

James H Gillooly
title: "A and B"
venue: Sophonisba Breckinridge
year: 2019

abstract: Abstract SRIM is a software package concerning the S topping and R ange of I ons in M atter. Since its introduction in 1985, major upgrades are made about every six years. Currently, more than 700 scientific citations are made to SRIM every year. For SRIM 2010 the following major improvements have been made: (1) About 2800 new experimental stopping powers were added to the database, increasing it to over 28,000 stopping values. (2) Improved corrections were made for the stopping of ions in compounds. (3) New heavy ion stopping calculations have led to significant improvements on SRIM stopping accuracy. (4) A self contained SRIM module has been included to allow SRIM stopping and range values to be controlled and read by other software applications. (5) Individual interatomic potentials have been included for all ion/atom collisions, and these potentials are now included in the SRIM package. A full catalog of stopping power plots can be downloaded at www.SRIM.org Over 500 plots show the accuracy of the stopping and ranges produced by SRIM along with 27,000 experimental data points. References to the citations which reported the experimental data are included.
author_names: James F Ziegler

Matthias Ziegler

Jochen P Biersack
title: SRIM The stopping and range of ions in matter (2010)
year: 2008

abstract: The method of dispersion correction as an add on to standard Kohn Sham density functional theory (DFT D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingredients are atom pairwise specific dispersion coefficients and cutoff radii that are both computed from first principles. The coefficients for new eighth order dispersion terms are computed using established recursion relations. System (geometry) dependent information is used for the first time in a DFT D type approach by employing the new concept of fractional coordination numbers (CN) They are used to interpolate between dispersion coefficients of atoms in different chemical environments. The method only requires adjustment of two global parameters for each density functional, is asymptotically exact for a gas of weakly interacting neutral atoms, and easily allows the computation of atomic forces. Three body nonadditivity terms are considered. The method has been assessed on standard benchmark sets for inter and intramolecular noncovalent interactions with a particular emphasis on a consistent description of light and heavy element systems. The mean absolute deviations for the S22 benchmark set of noncovalent interactions for 11 standard density functionals decrease by 15% 40% compared to the previous (already accurate) DFT D version. Spectacular improvements are found for a tripeptide folding model and all tested metallic systems. The rectification of the long range behavior and the use of more accurate C(6) coefficients also lead to a much better description of large (infinite) systems as shown for graphene sheets and the adsorption of benzene on an Ag(111) surface. For graphene it is found that the inclusion of three body terms substantially (by about 10% weakens the interlayer binding. We propose the revised DFT D method as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low cost) electronic structure methods for large systems.
author_names: Stefan Grimme

Jens Antony

Stephan Ehrlich

Helge Krieg
title: A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT D) for the 94 elements H Pu.
venue: The Journal of chemical physics
year: 2010

abstract: Origin of the elements, isotopes and atomic weights Chemical periodicity and the periodic table Hydrogen Lithium, sodium, potassium, rubidium, caesium and francium Beryllium, magnesium, calcium, strontium, barium and radium Boron Aluminium, gallium, indium and thallium Carbon Silicon Germanium, tin and lead Nitrogen Phosphorus Arsenic, antimony and bismuth Oxygen Sulfur Selenium, tellurium and polonium The halogens: fluorine, chlorine, bromine, iodine and astatine The noble gases: helium, neon, argon, krypton, xenon, and radon Coordination and organometallic compounds Scandium, yttrium, lanthanum and actinium Titanium, zirconium and hafnium Vanadium, niobium and tantalum Chromium, molybdenum and tungsten Manganese, technetium and rhenium Iron, ruthenium and osmium Cobalt, rhodium and iridium Nickel, palladium, and platinum Copper, silver and gold Zinc, cadmium and mercury The lanthanide elements The actinideand transactinide elements (Z=90 112)
author_names: Norman Neill Greenwood

Alan Earnshaw
title: Chemistry of the elements
year: 1984

author_names: Robert W Stephenson
title: A and V
venue: The British journal of ophthalmology
year: 1962

author_names: Neil Genzlinger
title: A. and Q
year: 2006

abstract: There is, I think, something ethereal about i the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time an intruder hovering on the edge of reality. Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in
author_names: Kevin Barraclough
title: I and i
venue: BMJ British Medical Journal
year: 2001

abstract: VOLUME ONE: Determination of Optical Constants: E.D. Palik, Introductory Remarks. R.F. Potter, Basic Parameters for Measuring Optical Properties. D.Y. Smith, Dispersion Theory, Sum Rules, and Their Application to the Analysis of Optical Data. W.R. Hunter, Measurement of Optical Constants in the Vacuum Ultraviolet Spectral Region. D.E. Aspnes, The Accurate Determination of Optical Properties by Ellipsometry. J. Shamir, Interferometric Methods for the Determination of Thin Film Parameters. P.A. Temple, Thin Film Absorplance Measurements Using Laser Colorimetry. G.J. Simonis, Complex Index of Refraction Measurements of Near Millimeter Wavelengths. B. Jensen, The Quantum Extension of the Drude Zener Theory in Polar Semiconductors. D.W. Lynch, Interband Absorption Mechanisms and Interpretation. S.S. Mitra, Optical Properties of Nonmetallic Solids for Photon Energies below the Fundamental Band Gap. Critiques Metals: D.W. Lynch and W.R. Hunter, Comments of the Optical Constants of Metals and an Introduction to the Data for Several Metals. D.Y. Smith, E. Shiles, and M. Inokuti, The Optical Properties of Metallic Aluminum. Critiques Semiconductors: E.D. Palik, Cadium Telluride (CdTe) E.D. Palik, Gallium Arsenide (GaAs) A. Borghesi and G. Guizzetti, Gallium Phosphide (GaP) R.F. Potter, Germanium (Ge) E.D. Palik and R.T. Holm, Indium Arsenide (InAs) R.T. Holm, Indium Antimonide (InSb) O.J. Glembocki and H. Piller, Indium Phosphide (InP) G. Bauer and H. Krenn, Lead Selenide (PbSe) G. Guizzetti and A. Borghesi, Lead Sulfide (PbS) G. Bauer and H. Krenn, Lead Telluride (PbTe) D.F. Edwards, Silicon (Si) H. Piller, Silicon (Amorphous) Si) W.J. Choyke and E.D. Palik, Silicon Carbide (SiC) E.D. Palik and A. Addamiano, Zinc Sulfide (ZnS) Critiques Insulators: D.J. Treacy, Arsenic Selenide (As 2 gt Se 3 gt D.J. Treacy, Arsenic Sulfide (As 2 gt S 3 gt D.F. Edwards and H.R. Philipp, Cubic Carbon (Diamond) E.D. Palik and W.R. Hunter, Litium Fluoride (LiF) E.D. Palik, Lithium Niobote (LiNbO 3 gt E.D. Palik, Potassium Chloride (KCl) H.R. Philipp, Silicon Dioxide (SiO 2 gt Type (Crystalline) H.R. Philipp, Silicon Dioxide (SiO 2 gt (Glass) gt H.R. Philipp, Silicon Monoxide (SiO) (Noncrystalline) H.R. Philipp, Silicon Nitride (Si 3 gt N 4 gt (Noncrystalline) J.E. Eldridge and E.D. Palik, Sodium Chloride (NaCl) M.W. Ribarsky, Titanium Dioxide (TiO 2 gt (Rutile)
author_names: Edward D Palik
title: Handbook of Optical Constants of Solids
year: 1997

abstract: VII ZUSAMMENFASSUNG VIII
author_names: Nicolas Jackel
title: Structure and properties of supercapacitor and lithium ion battery electrodes: the role of material, electrolyte, binder and additives
year: 2018