中国物理B ›› 2008, Vol. 17 ›› Issue (8): 2951-2955.doi: 10.1088/1674-1056/17/8/031

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

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

李志坚, 李锦茴   

  1. Mathematics and science department, Hunan first normal college, Changsha 410002, China
  • 收稿日期:2007-11-06 修回日期:2008-01-27 出版日期:2008-08-20 发布日期:2008-08-20

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

Li Zhi-Jian(李志坚) and Li Jin-Hui(李锦茴)†   

  1. Mathematics and science department, Hunan first normal college, Changsha 410002, China
  • Received:2007-11-06 Revised:2008-01-27 Online:2008-08-20 Published:2008-08-20

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摘要： First-principle calculations are performed to study geometric and electronic properties of both neutral and anionic In$_{4}M$ and In$_{12}M$ ($M$ = C, Si, In) clusters. In$_{4}$C and In$_{4}$Si are found to be tetrahedral molecules. The icosahedral structure is found to be unfavourable for In$_{12}M$. The most stable structure for In$_{12}$C is a distorted buckled biplanar structure while for In$_{12}$Si it is of an In-cage with the Si located in the centre. Charge effect on the structure of In$_{12}M$ is discussed. In$_{4}$C 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.

Abstract: First-principle calculations are performed to study geometric and electronic properties of both neutral and anionic In$_{4}M$ and In$_{12}M$ ($M$ = C, Si, In) clusters. In$_{4}$C and In$_{4}$Si are found to be tetrahedral molecules. The icosahedral structure is found to be unfavourable for In$_{12}M$. The most stable structure for In$_{12}$C is a distorted buckled biplanar structure while for In$_{12}$Si it is of an In-cage with the Si located in the centre. Charge effect on the structure of In$_{12}M$ is discussed. In$_{4}$C 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.

Key words: atomic cluster, geometric configuration, electronic properties, stability

中图分类号:  (Alkali and alkaline earth metals)

  • 71.20.Dg
61.50.Lt (Crystal binding; cohesive energy) 61.66.Fn (Inorganic compounds) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Nc (Total energy and cohesive energy calculations)