Density functional investigations for geometric and electronic properties of In4M and In12M (M = C, Si, In) clusters

• 来源期刊: 中国物理B(英文版)
• 关键词: atomic cluster geometric configuration electronic properties stability
• 年，卷（期）: 2008,（8）
• 页码范围: 2951-2955
• 页数: 5页
• 语种: 英文

摘要

First-principle calculations are performed to study geometric and electronic properties of both neutral and anionic In4M and In12M (M = C, Si, In) clusters. In4C and In4Si are found to be tetrahedral molecules. The icosahedral structure is found to be unfavourable for In12M. The most stable structure for In12C is a distorted buckled biplanar structure while for In12Si it is of an In-cage with the Si located in the centre. Charge effect on the structure of In12M is discussed. In4C has a significantly large binding energy and an energy gap between the highest-occupied molecular-orbital level and the lowest unoccupied molecular-orbital level, a low electron affinity, and a high ionization potential,which are the characters of a magic cluster, enriching the family of doped-group-ⅢA metal clusters for cluster-assembled materials.