摘要
用ａｂｉｎｉｔｉｏ分子轨道限制Ｈａｒｔｒｅｅ－Ｆｏｃｋ（ＲＨＦ）和密度泛函（ＤＦＴ）方法对团簇［Ａｇ·（Ａｇ２Ｓ）ｎ］＋（ｎ＝１，２）的各种可能的几何构型分别进行全优化，得到其稳定的几何构型和电子结构．
The possible geometrical structures of \ \++(\%n\%=1,2) cluster were optimized by using the methods of \%ab initio\% Molecular Orbital Restrict Hatree\|Fock(RHF) and Density Function Theory(DFT). The corresponding stable geometries and electronic structures were obtained. That the two clusters can act as the deep trap of free electron of sulfur sensitive center was also explained.\=
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第3期436-439,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
银硫二元团簇
几何构型
电子结构
从头算
团簇
Silver sulfur binary cluster, Geometry structure, Electronic structure
