Density functional theory calculations of lithium alloying with Ge10H16 atomic cluster
| Autor: | Yong-Lie Sun, Xiao-Qing Zhong, Cheng-Yuan Huang, Qi-Hui Wu, Hang Li |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Chemistry
Coordination number chemistry.chemical_element Germanium 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics 0104 chemical sciences Chemical bond Atom Cluster (physics) Density functional theory Lithium Atomic physics 0210 nano-technology Lithium atom |
| Zdroj: | Chinese Chemical Letters. 27:437-440 |
| ISSN: | 1001-8417 |
| Popis: | We exploited a hydrogen-passivated germanium atomic cluster (Ge 10 H 16 ) 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 Ge 10 H 16 were investigated. The theoretical results indicate that the alloying of lithium with Ge 10 H 16 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 Ge 10 H 16 cluster was detected, which suggested that there is a close relationship between the diffusion barriers and the coordination number around the lithium atom. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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