bluuebunny/crossref_metadata_2025_split huggingface dataset:
Non-IPR Chlorofullerenes
Authors: Poblet Josep M. , Alegret Núria , Azmani Khalid , Abella Laura , Rodríguez-Fortea Antonio 
Published: February 2020

The rule per excellence governing the stability of fullerene cages is the well-known Isolated Pentagon Rule, or IPR. Fullerenes violating the pentagon rule have been obtained in situ through (i) encapsulation of metallic clusters inside the cavity or by (ii) external addition of halogenated species. The endohedral non-IPR cages (type i) appeared in the 2000, with the simultaneous discovery of Sc2@C66 and Sc3N@C68;[
1
] the halogenated IPR-violating fullerenes (type ii) appeared in 2004 with the characterization of the first empty non-IPR cage C50Cl10.[
2
] From then on, the list of non-IPR cages synthesized with any of the two functionalizations has increased significantly. It is important to note that there exists no IPR-violating isomer obtained both as metallo-endohedral and chlorinated fullerene, suggesting that isomers encapsulating metals are not suitable to be obtained with halogen derivatization. The factors that govern the formation of metalloendohedral fullerenes are well-known.[
3
] Now, we intend to discover which are the elements that favor the formation of chlorinated species. With this goal, we have analyzed several isomers for C66 and other fullerenes that have been observed as chloro- and endofullerenes in order to unravel the features of the non-IPR isomers that make them suitable to be trapped as halogenated fullerenes.
(1) Stevenson, S.; Fowler, P. W.; Heine, T.; Duchamp, J. C.; Rice, G.; Glass, T.; Harich, K.; Hajdu, E.; Bible, R.; Dorn, H. C. Nature
2000, 408, 427.
(2) Xie, S.-Y.; Gao, F.; Lu, X.; Huang, R.-B.; Wang, C.-R.; Zhang, X.; Liu, M.-L.; Deng, S.-L.; Zheng, L.-S. Science
2004, 304, 699.
(3) a) Rodriguez-Fortea, A.; Alegret, N.; Balch, A. L.; Poblet, J. M. Nature Chem.
2010, 2, 955; b) Campanera, J. M.; Bo, C.; Poblet, J. M. Angew. Chem., Int. Ed.
2005, 44, 7230.

Figure 1
Crystal Structure Analysis of Salts and Derivatives of Cationic Lithium Endohedral Fullerene
Authors: Aoyagi Shinobu , Ueno Hiroshi , Kawakami Hiroki , Nakagawa Koji , Okada Hiroshi , Ikuma Naohiko , Kokubo Ken , Matsuo Yutaka , Oshima Takumi 
Published: February 2020

Cationic lithium endohedral fullerene, Li+@C60, has a high tendency to form ion-pair states with anions. The strong intermolecular electrostatic attraction builds unique crystal structures such as the rock-salt structure [1]. The coordinated anions in the crystal affect the position and thermal motion of the encapsulated Li+ cation. The endohedral structure of Li+ cation should be also affected by chemical functionalization. Recently we synthesized a cyclohexadiene adduct of Li+@C60 by the Diels-Alder reaction [2]. The lower LUMO level of Li+@C60 accelerates the reaction late 2,400 times faster than that of empty C60. The salt of Li+@C60(C6H8) with TFPB- (tetrakis[3,5-bis(trifluoromethyl)phenyl]borate) was crystallized by a vapor diffusion method. The single crystal structure analysis was performed by means of the synchrotron-radiation X-ray diffraction. The crystal structure shows that the addition of C6H8 to the C60 cage occurred at the [6,6]-bond to have Cs
symmetry. On the other hand, the encapsulated Li+ cation is localized under a six-membered ring so that the Cs
symmetry of the molecule is broken in the crystal. The peculiar Li+ localization would be a result of an electrostatic interaction with the coordinated TFPB- anions and the addition of C6H8.
[1] S. Aoyagi et al., Angew. Chem. Int. Ed. 2012, 51, 3377-3381.
[2] H. Ueno et al., J. Am. Chem. Soc.
2014, 136, 11162-11167
Metallofullerenes with Single Carbon Atom in the Endohedral Cluster
Authors: Junghans Katrin , Popov Alexey A. 
Published: February 2020

The clusterfullerenes with carbon in the endohedral clusters is the most versatile family in terms of possible cluster compositions 1,2. In addition to its obvious role of forming the fullerene cage, carbon is also found in the core of several types of endohedral clusters, including carbide clusterfullerenes, cyano clusterfullerenes, and more complex cluster. Two types of EMFs with single clusterfullerenes were reported so far, Sc3CH@C80, in which the central carbon atom is bonded by a hydrogen 3, and TiLu2C@C80, in which the μ3-carbido ligand forms a double bond with Ti atom 4. Both types of structures were found as minor components in the synthesis of other EMFs (viz. nitride clusterfullerenes). In this work we report on the advancement in the synthesis of such structure and their detailed characterization. In particular, the crucial role of methane as a reactive gas in the arc-discharge synthesis will be discussed.
(1) Lu, X.; Akasaka, T.; Nagase, S. Acc. Chem. Res.
2013, 46, 1627.
(2) Jin, P.; Tang, C.; Chen, Z. Coord. Chem. Rev.
2014, 270-271, 89.
(3) Krause, M.; Ziegs, F.; Popov, A. A.; Dunsch, L. ChemPhysChem
2007, 8, 537.
(4) Svitova, A. L.; Ghiassi, K.; Schlesier, C.; Junghans, K.; Zhang, Y.; Olmstead, M.; Balch, A.; Dunsch, L.; Popov, A. A. Nat. Commun.
2014, 5, 3568.
State-of-Charge Determination in Imbalanced Battery Packs
Authors: Dubarry Matthieu , Devie Arnaud , Cabanel Patrice , Liaw Bor Yann 
Published: February 2020

The state-of-charge (SOC) estimation is of extreme importance for the reliability and safety of battery operation in large scale energy storage systems. How to estimate SOC for an assembly of cells in a battery pack remains a subject of great interest.
We recently proposed a viable method for SOC determination and tracking for multi-cell assemblies1. We showed that the battery pack attributes, the relationship between SOC and OCV and the relationship between SOC and capacity, could be accurately derived from the attributes of the single cells within the pack. This allows accommodating cell variability and pack configuration in a new way that does not require intensive computation or complicated calibration and that can be easily implemented in a BMS. This approach only requires two distinct measurements of rest cell voltages of all single cells in the pack at a given state of health. Additionally, two parameters were introduced to characterize and track cell imbalance evolution. From this evolution, the capacity loss can be decomposed into two components, the loss associated to the degradation of the single cells and the loss associated by the evolution of the imbalance. From this decomposition, the evolution of the different contributions could be extrapolated independently in order to reach a more accurate prognosis on the battery pack remaining useful life.
In this work we’ll put this method in application to diagnose and prognose the capacity fading of several battery packs operating under different conditions. We will showcase how the OCV=f(SOC) relationship of the battery pack is connected to the one of the single cells and how it could be calculated via simple voltage measurements. The imbalance evolution will allow be discussed and it will be shown how to quantify the different origins of the capacity loss.
References:

1 “State-of-Charge Determination in Lithium-Ion Battery Packs Based on Two-Point Measurements in Life.” M. Dubarry, C. Truchot, A. Devie and B. Y. Liaw, J. Electrochem. Soc, 162(6), p. A877 (2015). DOI:10.1149/2.0201506jes
Enhanced Electrochemical Properties of Gradient Cathode Material By Coating
Authors: Wu Huiming 
Published: February 2020

As lithium-ion batteries vigorously expand into newly emerging application fields such as smart mobile devices, power tools, (hybrid) electric vehicles, and energy storage systems, the demand for high-energy density/high-power density cells is rapidly growing. Among various attempts to meet this stringent requirement, charging cells at a voltage higher than the conventional cut-off at 4.2 V has been suggested as one of the most secured approaches to enhance the energy/power density of cells. Raising the charge cut-off voltage for the cathode material including LiCoO2, LiNi1/3Mn1/3Co1/3O2 (NMC), LiNi0.8Co0.15Al0.05O2 (NCA), LiNi0.5Mn1.5O4, etc, tends to face formidable challenges related to deterioration of cell performance and thermal stability of cathode materials.
One promising approach to resolve these stringent shortcomings of high-voltage cathode materials is the surface modification using inorganic coating materials such as Al2O3 and ZrO2, ZnO, AlF3, Ni3(PO4)2, and AlPO4 on the result products. The process for the material preparation involve calcining the lithium source precursor such as LiOH, Li2CO3, LiNiO2 etc with another precursor such as Co3O4, Co(OH)2, LiNi1/3Mn1/3Co1/3(OH)2, Ni0.8Co0.15Al0.05O2, Ni0.25Mn0.75CO3 etc at high temperature. The coating process happens at results material, which would have a distinctively separation between bulk material with the coating layer. We coat the material on the precursor, and then use the coating precursor to prepare the cathode material.
The Effect of Biofilm Formation in Singapore Seawater on Corrosion of Metal and Alloys: New Observations and Concepts
Authors: Wijesinghe Sudesh Lakshitha , Tan Zixi , Thierry Dominique , Larche Nicolas , Teo Serena , Blackwood Daniel J 
Published: February 2020

Biofouling and microbiologically influenced corrosion (MIC) can dramatically reduce the function and lifetime of marine structures. These are mediated by micro-organisms attached to the metal surface and/or embedded in a gelatinous organic matrix (the biofilm). The attachment, development and detachment processes of biofilms lead to an important modification of the metal/solution interface, inducing changes in the type and concentrations of ions, pH, oxygen levels, flow velocity and buffering capacity of the liquid microenvironment or the interface. This feature drastically changes the classical concept of electrochemical interface used in corrosion studies. However, the corrosion characteristics, concepts and mechanisms may depend on the specific conditions; e.g. the influence of particular environment, biofilm characteristics, type of alloy etc.
Stainless steels top the list of the metal and alloys used in marine applications. Ennoblement of stainless steel due to biofilm formation is one of the major problems in sea water applications related to microbiologically influenced corrosion, which may eventually lead for failures. There was lack of data to validate this phenomenon in Singapore and tropical sea water. Therefore, corrosion behavior of marine grade stainless steels and some designs to replicate oil and gas industry has been studied. In situ electrochemical investigations have been conducted and results have been compared to those obtained from Brest, France. For a biological perspective to support corrosion mechanisms, a microbial analysis of biofilm was also performed and results were correlated with corrosion and electrochemical data. Notable differences were observed in Singapore data in contrast to other reported data, and explanation and possible corrosion concepts will be elucidated. Furthermore, crevice corrosion initiation and propagation mechanisms of duplex stainless steels in Singapore sea water were also investigated
The Influence of Water Radiolysis on Corrosion By Supercritical Water
Authors: Hariharan Subramanian , Momeni Mojtaba , Subramanian Veena , Noel James J , Joseph Jiju , Wren Jungsook Clara 
Published: February 2020

Development of is attractive because of the high thermal efficiency afforded by operating at supercritical temperatures. The nuclear core materials to be used in supercritical water reactors (SCWR) will be exposed to the aqueous coolant at supercritical temperatures and under high radiation fields. Understanding the response of the structural alloys to the aggressive chemical conditions generated by supercritical water radiolysis is important to ensure the integrity and enhance the usable life of SCWRs. This paper reports on the corrosion behavior of Alloy 625, Incoloy® 800H, and Type-310 stainless steel, the candidate materials proposed for use in a Canadian pressure-tube SCWR heat transport system. These materials were exposed to simulated reducing and oxidizing conditions in a Hastelloy® autoclave containing subcritical (saturated steam at 285°C) and supercritical water (at 400°C and 250 bar) in the absence of radiation, and while being subjected to gamma radiation at 285°C under saturated conditions, thereby simulating the in situ generation of water radiolysis products. After exposure, the alloy specimens were retrieved and characterized by SEM-EDX, Raman spectroscopy, XPS, and AES depth profiling. On all of these materials, the oxide films formed in the presence of radiation were thinner than those on unirradiated surfaces, and those formed in the presence of oxygen were thinner than those grown in the absence of oxygen. The kinetics of oxide growth were found to be slower at the lower temperature. The nature of the corrosion products formed and the role of various alloying elements in influencing the protection offered by the corrosion product oxide are discussed in detail.
The Modelling of Pitting Corrosion of Carbon Steel in High Level Nuclear Waste Supercontainer
Authors: Lu Pin , Sharifi-Asl Samin , Kursten Bruno , Macdonald Digby D. 
Published: February 2020

Passivity breakdown and pitting on carbon steel, the material for the overpack holding the waste canister inside high-level nuclear waste supercontainer in Belgium, has been studied in simulated concrete pore solution (SCPS) with a pH of 13.5 and the data are interpreted in terms of the Point Defect Model (PDM). The near normal distribution in the critical breakdown potential (V
c) measured in deaerated SCPS with different chloride concentrations is in satisfactory agreement with the quantitative prediction of the PDM. The critical areal concentration of condensed cation vacancies at the metal/ﬁlm interface that leads to passivity breakdown, as predicted by the PDM from the experimental dependence of the V
c on the square root of the voltage sweep rate, ξ < 1.09 × 1016 cm−2, is in excellent agreement with that calculated from the unit cell dimensions of the substrate Fe (ξ ≈ 1.53 × 1016 cm−2) and the barrier layer oxide (Fe2O3) (ξ ≈ 6.89 × 1015 cm−2) for vacancy condensation upon the metal lattice or upon the cation sublattice of the ﬁlm, respectively. This observation provides convincing evidence for the validity of the PDM for modeling passivity breakdown.
Electrochemical Corrosion Behavior of Nanocrystalline Metal Thin Film Prepared By Magnetron Sputtering -- a Recent Work Report
Authors: Liu Li 
Published: February 2020

The small grain size and the high volume fraction of grain boundaries result in significantly different corrosion behavior between nanocrystalline materials and corresponding coarse crystalline materials. The results by several electrochemical techniques indicate that in active dissolution, nanocrystallization accelerates the corrosion reactions; in passivation, nanocrystallization increases the passive ability. Further researches indicate that for passive materials such as stainless steel, Al alloys and Ni alloys, nanocrystallization changes the composition of the passive film, which improves the enrichment of passive elements such as Cr. In local corrosion, nanocrystallization increases the unstable points on the surface of the materials, which increases the possibility of local corrosion. However, the excellent ability of element diffusion helps heal the local corrosion point, which inhibits the growth of the local corrosion.
In recently, we use the first principles calculation to study the energy change in the passive film and on the interface. We found that NC thin film promotes the formation of more Cr2O3 to increase the growth rate of passive film: more Cr2O3 increases the formation energy Ef of the passive film. Cr2O3 is apt to form at the interface to make the system most stable, which possesses lowest ER. The diffusion rate of defects and others across the passive film is promoted on NC thin film, which results in the formation of a Cr atom enriched layer at the oxides scale/metal interface. All of those reflect the super passive ability of nanocrystallization structure.
And our group also found a thin membrane passive film over the growing pit on sputtering nanocrystalline stainless steel thin film for the first time, which has two layer structures and possesses higher elastic modulus and hardness. This thin membrane passive film will influence the corrosion behavior of material, especially pitting corrosion.
Functional Optical Devices Based on Highly Ordered Metal Nanostructures Obtained Using Anodic Porous Alumina
Authors: Kondo Toshiaki , Yanagishita Takashi , Masuda Hideki 
Published: February 2020

There has been increasing interests in the fabrication process of ordered metal nanostructures due to its applicability to the enhancement of the electric field of the incident light based on the localized surface plasmon resonance (LSPR). Various functional optical devices based on LSPR have been proposed, such as sensing devices, nonlinear optics, photovoltaic cells, and so on. The performance of the optical devices is dependent on the shapes and arrangement of metals because the efficiency of the enhancement of the electric field by LSPR is determined by the geometrical structures of metals. However, the fabrication process of geometrically controlled metal nanostructures with large sample area has not been established so far because of the difficulties in the precise fabrication of nanostructures. We have reported the fabrication of highly ordered metal nanostructures using anodic porous alumina and its application to the functional optical devices based on LSPR [1,2]. Anodic porous alumina, which is formed by anodization of Al in acidic solutions, is a typical self-ordered mesoporous material. The ordered metal nanostructures could be obtained using the anodic porous alumina as a template for the fabrication. One of advantageous points of the process using the anodic porous alumina is the precise controllability of the geometrical structures. In the report, the fabrication of various types of the metal nanostructures and its application to the substrate for the measurements of surface-enhanced Raman scattering (SERS) will be presented. The highly ordered metal nanostructures (dots or wires) were fabricated using anodic porous alumina templates. The obtained structures were applied to the substrates for the SERS measurements. The SERS activity was optimized by controlling the shape and arrangement of the metal nanostructures. The present process can be used not only for the fabrication of the SERS substrates but also for the fabrication of functional optical devices requiring the highly ordered metal nanostructures.
[1] T. Kondo, K. Nishio, H. Masuda, Appl. Phys. Express, 6, 102401 (2013).
[2] T. Kondo, H. Masuda, K. Nishio, J. Phys. Chem. C, 117, 2531 (2013).
Metallic Nanoparticles and Nanostructure for Light Trapping
Authors: Tang Yongan , Vlahovic Branislav 
Published: February 2020

One major challenge for photovolatics solar cell is to improve its light-to-electrical efficiency while reducing its cost and weight. Thin film solar cells satisfy the demand of the high efficiency, low cost, and low weight. The hydrogenated alloy of amorphous silicon (a-Si:H) has high optical absorption than many other materials, a-Si:H thin film solar cells are able to improve the absorption efficiency, since the minority carrier diffusion length is less than or around 300nm for amorphous silicon. However, there is a limitation in all thin film solar cell technologies, the limitation is that red spectrum absorbance is too low. Excitation of surface plasmons via scattering from noble metal nanostructures was proposed to overcome the limitation, to enhance light-trapping efficiency, and to increase light absorption in red spectrum. We investigated a sandwich-like solar cell: a-Si:H thin film between a top layer of nano-particles and a bottom layer of metallic structures. We studied the optical absorption efficiency of the a-si:H thin film with nano-metallic particles, and investigate the size and shape of these nano-particles. Our investigations show that for a 100nm thick a-Si:H thin film, deposit an array of nano-metallic cubes or cylinders will increase the optical absorption in the red light (e.g. 650nm) dramatically. We also see the strong light trapping effect of the bottom metallic nano structures as a back reflector.
Fabrication and Characterization of Hybrid Solar Cells Based on Perovskite Materials
Authors: Abdel-Fattah Tarek M , Ebrahim Shaker , Soliman M , Anas M , Moustafa E 
Published: February 2020

Perovskite solar cells have gathered great attention in recent years as promising high performance next-generation solar cells with long-term stability at low cost. The aim of this work is to prepare and characterize the perovskite materials, hole transferring materials and electron transferring materials to be used in the fabrication of solar cells. Inverted perovskite solar cells have been fabricated with the following design: fluorine tin oxide (FTO)/electron injection layer/active layer/hole injection layer/metallic upper electrode. MoO3 and CuI as hole injection materials matched the energy levels with FTO. Different electron injection materials have been investigated to improve the collection of electrons generated namely graphene, graphene oxide and ZnO. ZnO nanoparticles was prepared by sol gel method and used as electron injection layer. Aging the ZnO sol for one month yields a better cell performance due to the formation of nanoridges structure. The nanoridges structure enhanced the surface area of the electron injection layer. Different electrodes were deposited on the cell namely Al, Ag and Au.
The achievable inverted perovskite solar cell efficiency, fill factor, open circuit voltage and short circuit current density were found to be 2.4%, 0.67, 1.0 V and 0.037 mA/cm2, respectively for the following device structure: FTO/ZnO/CH3NH2PbI3/CuI/Au.
Figure 1. Schematic diagram of the inverted perovskite solar cells

Figure 1