Acta Phys. -Chim. Sin. ›› 1993, Vol. 9 ›› Issue (05): 642-649.doi: 10.3866/PKU.WHXB19930514

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Structures and Relative Stabilities of tin Clusters

Li Si-Dian; R.Johnston; J.Murrell   

  1. Yuncheng Advanced Training College, Yuncheng 044000; Shanxi; University of Sussex, Brighton BNI 9QJ, UK
  • Received:1992-04-09 Revised:1992-09-20 Published:1993-10-15
  • Contact: Li Si-Dian

Abstract: 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.

Key words: Tin clusters, Structures, Stabilities, Potential energy function