Density functional theory calculations of lithium alloying with Ge10H16 atomic cluster

作者：Li, Hang; Zhong, Xiao-Qing; Sun, Yong-Lie; Huang, Cheng-Yuan; Wu, Qi-Hui^*

来源：Chinese Chemical Letters, 2016, 27(3): 437-440.

DOI：10.1016/j.cclet.2015.11.016

• First-principle calculations
• Ge atomic cluster
• Li alloying
• Electronic structure

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.

• 出版日期2016-3
• 单位泉州师范学院