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 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.展开更多
基金financially supported by the Projects of Undergraduate Innovation&entrepreneurship Training Plans of Quanzhou Normal University(No.201310399008)Quanzhou‘‘Tong-Jiang Scholar"program,Fujian‘‘MinJiang Scholar"program,program for New Century Excellent Talents in University(No.NCET-13-0879)the Education and Scientific Research Foundation(Class A)for Young Teachers of Education Bureau of Fujian Province,China(No.JA13263)
文摘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.
