原子与分子物理学报2011，Vol.28Issue(5)：859-865,7.DOI:10.3969/j.issn.1000-0364.2011.05.013
过渡金属原子钴掺杂硅团簇CoSi6～9的密度泛函理论研究
Density functional theory investigation on Co-doped silicon clusters, CoSin(n=6 ～ 9)
摘要
Abstract
We conducted a density functional theory study on the structural evolution and electronic properties of cobalt-doped silicon clusters, CoSi,(n = 6~9). In light of current theoretical results, CoSi9 cluster is predicted to be the smallest fully endohedral cluster. The most stable structure of CoSi? Cluster has a cobalt atom encapsulated in a distorted Si9 prism cage. The weak physisorption of Ar atom for Co-Sij cluster should not be ascribed to the cage structure, but to the existence of a multitude of near-degenerate isomers. Considering natural charges of CoSi9 cluster, it reflects the direction of electron transfer from the cobalt atom to the silicon cage.关键词
密度泛函理论/Co掺杂硅团簇/几何结构Key words
density functional theory,Co-doped silicon cluster, geometric structure分类
数理科学引用本文复制引用
傅院霞,王倩,吕思斌,许永红,汤庆国,胡守信,崔执凤..过渡金属原子钴掺杂硅团簇CoSi6～9的密度泛函理论研究[J].原子与分子物理学报,2011,28(5):859-865,7.基金项目
高等学校省级优秀青年人才基金项目(2010SQRL114) （2010SQRL114）
