四川师范大学学报（自然科学版）2012，Vol.35Issue(2)：254-257,4.DOI:10.3969/j.issn.1001-8395.2012.02.024
相对论效应对巯基金团簇电荷分布的影响
The Impact of Relativistic Effect on the Charge Distribution in Thiolate-Au Clusters
摘要
Abstract
In thiolate-Au clusters especially partially thiolates covered with core Au clusters, the charge distribution in Au and S atoms is an important factor which decides the electrostatic potentials of core Au cluster. The Au is a heavy element with strong relativ-istic effect. The relativistic effect has unnegligible impacts on the geometric structure and electronic structure of the bare and monolay-er-protected Au clusters. In this paper, the electronic structure of cyclic-like Au4 (SCH3)4 cluster is studied by the first-principles calculations based on density functional theory. The results indicate that the relativistic effect has significant impact on the charge distribution. According to the population analysis of both Hirshfeld and Mulliken method, there is little charge (electrons) transfer from Au to S when using relativistic effect treatment but large charge (electrons) transfer when nonrelativistic treatment is considered.关键词
密度泛函方法/簇/相对论效应Key words
density functional calculation/cluster/relativistic effect分类
数理科学引用本文复制引用
沈吉梅,胡红星..相对论效应对巯基金团簇电荷分布的影响[J].四川师范大学学报（自然科学版）,2012,35(2):254-257,4.基金项目
国家自然科学基金(10774051)资助项目 （10774051）
