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
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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.
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