Structural transition of (InSb)n clusters at n = 6–10.

An optimization strategy combining global semi-empirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (InSb) n clusters with n = 6–10. A new structural growth pattern of the clusters was observed. The lowest energy structures of (InSb) 6 and (InSb) 8 were different from that of previously reported results. Competition existed between core–shell and cage-like structures of (InSb) 8 . The structural transition of (InSb) n clusters occurred at size n = 8–9. For (InSb) 9 and (InSb) 10 clusters, core–shell structure were more energetically favorable than the cage. The corresponding electronic properties were investigated. [ABSTRACT FROM AUTHOR]