Density Functional Study of AunCo （n=1-7）  

AunCo（n=1-7）团簇的密度泛函理论研究

作　　者：杨继先[1] 郭建军[1] 迭东[1] 

机构地区：[1]西华大学物理与化学学院,成都610039

出　　处：《Chinese Journal of Chemical Physics》2010年第4期409-415,I0001,共8页化学物理学报（英文）

摘　　要：Cobalt-doped gold clusters AunCo （n=1-7） are systematically investigated for the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers using density-functional theory at B3LYP/LanL2DZ level. Several low-lying isomers were determined, and many of them are in electronic configurations with a high spin multiplicity. The results indicate that the ground-state AunCo（n=1-7） clusters adopt a planar structure except for n=7. The stability trend of the AunCo （n=1-7） clusters shows that the Au2Co clusters are magic cluster with high stability.

关 键 词：Au-Co cluster Density functional theory STRUCTURE STABILITY 

分 类 号：O[理学]