Density functional theory calculations of lithium alloying with Ge10H16 atomic cluster

• Published in: Chinese chemical letters Vol. 27; no. 3; pp. 437 - 440
• Main Authors: Li, Hang, Zhong, Xiao-Qing, Sun, Yong-Lie, Huang, Cheng-Yuan, Wu, Qi-Hui
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2016
• 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; Electronic structure; Ge atomic cluster; First-principle calculations; Li alloying
• ISSN: 1001-8417; 1878-5964
• DOI: 10.1016/j.cclet.2015.11.016

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.