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论文类型： 期刊论文

发表时间： 2009-06-07

发表刊物： JOURNAL OF CHEMICAL PHYSICS

收录刊物： SCIE、EI、PubMed

卷号： 130

期号： 21

页面范围： 214307

ISSN号： 0021-9606

关键字： atomic clusters; cadmium compounds; density functional theory; II-VI semiconductors; molecular dynamics method; nanostructured materials; nanotechnology; simulated annealing

摘要： The lowest-energy structures of CdnTen (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. Cd13Te13 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.