物理学报2011，Vol.60Issue(10)：182-190,9.
密度泛函理论研究Run和RunAu（n=1—12）团簇的结构和电子性质
The study on structures and properties of Run and Run Au（n=1—12） clusters by density functional theory
摘要
Abstract
The geometries,the stabilities,and the electronic properties of RunAu and Run（n=1—12） clusters are systematically investigated by the density functional theory.The results suggest that the lowest energy structures for RunAu clusters can be obtained by substituting one Ru atom in Run＋1 clusters with Au atom.The geometries of RunAu clusters are similar to those of Run＋1 clusters except local structural distortions.The second-order difference and fragmentation energy show that Ru5,Ru8,Ru5Au,and Ru8Au clusters are the most stable among these studied clusters,the doped Au atoms do not change the relative stabilities of Run clusters;the Au impurities increase the chemical activities of Run clusters,and the value of gap is determined mainly by the electron-pairing effect;the doped Au atoms increase the total magnetic moments of Run Au in most cases.关键词
RunAu和Run团簇/几何结构/电子性质Key words
Run and RunAu clusters/geometries/electronic properties分类
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葛桂贤,井群,曹海宾,杨增强,唐光辉,闫红霞..密度泛函理论研究Run和RunAu（n=1—12）团簇的结构和电子性质[J].物理学报,2011,60(10):182-190,9.基金项目
石河子大学高层次人才启动基金（批准号：RCZX200747）资助的课题 （）
