Density functional theory calculations of lithium alloying with Ge10H16 atomic cluster

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.

Graphical abstractLithium alloying with Ge10H16 will alter its electronic and crystal structures by weakening the GeH bond due to charge transfer from lithium to the H and Ge atoms.Figure optionsDownload full-size imageDownload as PowerPoint slide