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Citation: Li Si-Dian, . Structures and Relative Stabilities of tin Clusters[J]. Acta Physico-Chimica Sinica, ;1993, 9(05): 642-649. doi: 10.3866/PKU.WHXB19930514 shu

Structures and Relative Stabilities of tin Clusters

Li Si-Dian ,
,

1.
Yuncheng Advanced Training College, Yuncheng 044000; Shanxi; University of Sussex, Brighton BNI 9QJ, UK

Received Date: 9 April 1992
Available Online: 15 October 1993

A many-body expansion interatomic potential obtained from bulk tin was used to predict the structures and energies of small and medium size tin clusters (Sn_2-Sn_(300)). The optimized results show that small tin clusters (Sn_2-Sn_(15)) prefer to take compact structures as their most stable configuration, all unrelated with the bulk lattice; while medium tin clusters, like, Sn_(47), Sn_(71), Sn_(87), and Sn_(147), are still kept in shell structures which are distortions of the microcrystalline fragments of solid tin, with all the shells compressed and some shells split. The energy per-atom of these clusters increases steadily with the increasing of the cluster size, approaching the cohesive energy of α-tin at about Sn_(740) (extrapolated), where the most stable structure should match the bulk lattice except for a few percents of surface atoms.
- Tin clusters; Structures; Stabilities; Potential energy function
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