【摘 要】
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First-principle calculations are performed to study geometric and electronic properties of both neutral and anionic In4M and In12M (M = C, Si, In) clusters. In4
【机 构】
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Mathematics and science department, Hunan first normal college, Changsha 410002, China
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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.
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