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.
Received: 06 November 2007
Revised: 27 January 2008
Accepted manuscript online:
Li Zhi-Jian(李志坚) and Li Jin-Hui(李锦茴) Density functional investigations for geometric and electronic properties of In4M and In12M (M = C, Si, In) clusters 2008 Chin. Phys. B 17 2951
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