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Theoretical Study of Si(x) Ge(y)Li(z) (x=4-10, y=1-10, z=0-10) Clusters for Designing of Novel Nanostructured Materials to be Utilized as Anodes for Lithium-Ion Batteries.

机译：si（x）Ge（y）Li（z）（x = 4-10，y = 1-10，z = 0-10）团簇的理论研究用于设计新型纳米结构材料用作锂离子阳极电池。

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In order to find out if silicon nanostructured materials resist lithium cations insertion and extraction under the presence of germanium atoms, we have explored theoretically the potential energy surface of Si6Ge-, Si6GeLi5-, Si6GeLi7-, Si6GeLi10-, Si6Ge2-, Si6Ge2Li5-, and Si10Ge10Li10- clusters. This study was performed using the Kick Coalescence method coupled to Gaussian 09 program, and reoptimization all structures with the B3LYP/def2-TZVPP method. Our results confirm that incorporating germanium atoms to silicon clusters improves and prevents fragmentation.

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作者
Perez-Peralta, N.; Sanchez-Vazquez, M.;
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年度 2015
页码 1-17
总页数 17
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Anodes; Lithium batteries; Nanostructures; Atoms; Cations; Clustering; Fragmentation; Germanium; Lithium; Potential energy; Silicon; Lithium-ion batteries; Nanostructured materials; Sigeli clusters; Sigeli(silicon germanium lithium); Germanium atoms; Silicon clusters;

机译：阳极;锂电池;纳米结构;原子;阳离子;聚集;碎裂;锗;锂;势能;硅;锂离子电池;纳米结构材料; sigeli簇; sigeli（硅锗锂）;锗原子;硅簇;

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1. Mo-S-I Nanowires: A Promising Anode Material for Lithium-Ion Batteries. A First-Principles Study [J] . Shu-hao Wen, Z. F. Hou, Ke-Li Han The journal of physical chemistry, C. Nanomaterials and interfaces . 2009,第42期

机译：Mo-S-I纳米线：一种有前景的锂离子电池阳极材料。第一性原理研究
2. Lithiation-delithiation of infinite nanofibers of the Si (n) C (m) type-the possible promising anodic materials for lithium-ion batteries. Quantum-chemical modeling [J] . Zyubina T. S., Zyubin A. S., Dobrovolskii Yu. A., Russian journal of electrochemistry . 2016,第10期

机译：Si（n）C（m）型无限纳米纤维的锂化-脱锂-锂离子电池可能的有希望的阳极材料。量子化学建模
3. Study of the Structural Changes Undergone by Hybrid Nanostructured Si-CNTs Employed as an Anode Material in a Rechargeable Lithium-Ion Battery [J] . Palomino Javier, Varshney Deepak, Weiner Brad R., The journal of physical chemistry, C. Nanomaterials and interfaces . 2015,第36期

机译：可充电锂离子电池负极材料杂化纳米结构硅碳纳米管的结构变化研究
4. Controllable Fabrication of Nanostructured Sn-TiO_2 Composite Films on Cu Sheets as Anode Materials for Lithium-Ion Battery [C] . Song-Zhu Kure-Chu, Ayu Satoh, Satoshi Miura, Meeting of The Electrochemical Society . 2015

机译：Cu板上的纳米结构Sn-TiO_2复合膜的可控制备作为锂离子电池的阳极材料
5. In situ x-ray absorption spectroscopy study of tin anode nanomaterials for lithium-ion batteries. [D] . Pelliccione, Christopher J. 2015

机译：锂离子电池锡阳极纳米材料的原位X射线吸收光谱研究。
6. Rational Design of WO3 Nanostructures as the Anode Materials for Lithium-Ion Batteries with Enhanced Electrochemical Performance [O] . Yang Liu, Yang Jiao, Haiyue Zhou, -1

机译：具有增强电化学性能的WO3纳米结构作为锂离子电池负极材料的合理设计
7. SYNTHESIS, DIELECTRIC AND IMPEDANCE STUDIES OF LiNi1-X-0.02Mg0.02ZnXO2 (X = 0.0 and 0.02) CATHODE MATERIALS FOR LITHIUM-ION BATTERIES. [O] . N. Murali, J.M. Sailaja, S.J. Margarette, 2016

机译：LiNi1-X-0.02mg0.02ZnXO2（X = 0.0和0.02）锂离子电池的合成，介电和阻抗研究。

Theoretical Study of Si(x) Ge(y)Li(z) (x=4-10, y=1-10, z=0-10) Clusters for Designing of Novel Nanostructured Materials to be Utilized as Anodes for Lithium-Ion Batteries.

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