Citation: Hang Li, Xiao-Qing Zhong, Yong-Lie Sun, Cheng-Yuan Huang, Qi-Hui Wu. Density functional theory calculations of lithium alloying with Ge₁₀H₁₆ atomic cluster[J]. Chinese Chemical Letters, ;2016, 27(03): 437-440. doi: 10.1016/j.cclet.2015.11.016 shu

Density functional theory calculations of lithium alloying with Ge₁₀H₁₆ atomic cluster

1.
Department of Chemistry, College of Chemistry and Life Science, Quanzhou Normal University, Quanzhou 362000, China

Corresponding author: Qi-Hui Wu,
Received Date: 13 October 2015
Available Online: 11 November 2015
Fund Project: The project is financially supported by the Projects of Undergraduate Innovation & entrepreneurship Training Plans of Quanzhou Normal University (No.201310399008).Wu would like to thank Quanzhou "Tong-Jiang Scholar" program, Fujian "Min-Jiang Scholar" program, program for New Century Excellent Talents in University (No.NCET-13-0879) (No.201310399008)

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.
- First-principle calculations,
- Ge atomic cluster,
- Li alloying,
- Electronic structure
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Density functional theory calculations of lithium alloying with Ge₁₀H₁₆ atomic cluster