Density functional theory calculations of lithium alloying with Ge10H16 atomic cluster

We exploited a hydrogen-passivated germanium atomic cluster（Ge10H16） as a model to study the mechanism of lithium alloying with germanium. Based on the density functional theory, the electronic and crystal structures of lithium-alloyed Ge10H16 were investigated. The theoretical results indicate that...

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Bibliographic Details
Published in:Chinese chemical letters 2016-03, Vol.27 (3), p.437-440
Main Authors: Li, Hang, Zhong, Xiao-Qing, Sun, Yong-Lie, Huang, Cheng-Yuan, Wu, Qi-Hui
Format: Article
Language:English
Subjects:
Electronic structure
First-principle calculations
Ge atomic cluster
Li alloying
原子团簇
原子簇
密度泛函理论
扩散过程
晶体结构
电子结构
计算
锂合金
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Summary:We exploited a hydrogen-passivated germanium atomic cluster（Ge10H16） as a model to study the mechanism of lithium alloying with germanium. Based on the density functional theory, the electronic and crystal structures of lithium-alloyed Ge10H16 were investigated. The theoretical results indicate that the alloying of lithium with Ge10H16 will weaken the germanium-hydrogen bond and repel the closest germanium atom away from the alloyed lithium atom. Based on the maps of the electron density distribution, the nature of the lithium-germanium chemical bond was analyzed. Moreover, the diffusion process of the lithium on the Ge10H16 cluster was detected, which suggested that there is a close relationship between the diffusion barriers and the coordination number around the lithium atom.
ISSN:1001-8417
1878-5964
DOI:10.1016/j.cclet.2015.11.016