Structural growth behavior and polarizability of Cd(n)Te(n) (n=1-14) clusters.
The lowest-energy structures of Cd(n)Te(n) (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>or=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>or=12. Cd(13)Te(13) 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.
Wang
Jianguang
J
State Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams, School of Physics, Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China.
Ma
Li
L
Zhao
Jijun
J
Jackson
Koblar Alan
KA