原子与分子物理学报2007，Vol.24Issue(3)：617-622,6.
金团簇掺杂镍原子的量子化学研究
Quantum-chemical study of nickel-doped gold clusters
摘要
Abstract
Ab initio method based on density-functional theory has been used to investigate the possible stable geometrical configurations of the lowest-lying isomers of nickel-doped gold clusters, AunNi2(n=1～4). Several low-lying isomers were determined, and many of them in electronic configurations with a high spin multiplicity. The stability trend of Ni-doped Aun clusters is compared to that of pure Aun clusters. Our results show that the gold-nickel interaction is strong enough to improve the cluster stability, and indicate that the larger the Aun cluster is, smaller the distortions by the two Ni atoms are. The oscillatory behavior due to the larger stabilities for clusters of closed-shell configurations is also clearly reproduced.关键词
密度泛函方法/Au-Ni团簇/结构/稳定性Key words
density functional method/Au-Ni clusters/structure/stability分类
数理科学引用本文复制引用
郭建军,杨继先,迭东..金团簇掺杂镍原子的量子化学研究[J].原子与分子物理学报,2007,24(3):617-622,6.基金项目
四川省教育厅青年基金(2006B042) （2006B042）
