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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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
Issue number21
StatePublished - 2009


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