期刊
JOURNAL OF CHEMICAL PHYSICS
卷 114, 期 2, 页码 943-949出版社
AMER INST PHYSICS
DOI: 10.1063/1.1329126
关键词
-
The structural and electronic properties of CdnXn (X=S,Se; n=2-8) are calculated using the finite-difference pseudopotential method in real space. The computed ground state atomic configurations for the CdnXn clusters deviate substantially from those for Si-2n and GanAsn. The increased ionic character of the bonding in CdnXn clusters accounts for the observed structural variations. We calculate the highest occupied molecular orbital-lowest unoccupied molecular orbital gaps, binding energies, and polarizabilities of the clusters. We find a strong correlation between the binding energies and gaps. The computed polarizabilities for the (CdS, CdSe) clusters follow the same trend with size as for Si and GaAs. The polarizabilities rapidly approach the bulk limit from above for clusters with more than similar to 10 atoms. (C) 2001 American Institute of Physics.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据