Structural growth behavior and polarizability of Cdn Te n (n=1-14) clusters

Jianguang Wang, Li Ma, Jijun Zhao, Koblar Alan Jackson

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34 Scopus citations

Abstract

The lowest-energy structures of Cdn Ten (n=1-14) clusters have been studied by an unbiased simulated annealing search using first-principles molecular dynamics along with local optimization of "handmade" structures using density functional theory. After n≥6, three-dimensional cage geometries are the lowest-energy configurations. Two families of low-lying structures, hollow cages, and endohedral or core-shell cages are found. The endohedral cages begin to appear from n=10, and they become more energetically preferred than the hollow cages for n≥12. Cd13 Te13 with the core-shell cage structure is particularly stable. At the same size, the hollow cages possess smaller dipole moments and larger polarizabilities than the endohedral ones. The polarizabilities for the three-dimensional cage structures are insensitive to cluster size. The anisotropies in the polarizabilities mirror the anisotropies in cluster shapes.

Original languageEnglish
Article number214307
JournalJournal of Chemical Physics
Volume130
Issue number21
DOIs
StatePublished - 2009

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