Structure and Stability of Pure and Doped Lithium Clusters (Lin and Li_nX, n? = ?2-8, X? = ?B, Al)-A DFT study

摘要

Density functional (DF) calculations have been performed for pure and doped lithium clusters up to eight lithium atoms. Boron and aluminium were used as dopants. Binding energy (BE), HOMO‐LUMO energy gap (ΔE) and vertical ionization potential (IP) have been reported for lowest energy structure and relative stabilities have been discussed. All the calculations were performed using VASP and SIESTA softwares. The results obtained are found to be well in agreement with the previous theoretical and experimental results.