Geometric,stable and electronic properties of Au_(n-2)Y_2(n=3-8) clusters  

作　　者：齐凯天 毛华平 王红艳 盛勇 

机构地区：[1]Material Science and Engineering College,Sichuan University [2]Department of Chemistry and Environment Engineering,Chongqing Three Gorges [3]Institute of Atomic and Molecular Physics,Sichuan University

出　　处：《Chinese Physics B》2010年第3期293-297,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant No. 10276028);the Education Committee of Chongqing,China (Grant No. KJ051105)

摘　　要：Employing first-principles methods, based on the density function theory, and using the LANL2DZ basis sets, the ground-state geometric, the stable and the electronic properties of Aun-2Y2 clusters are investigated in this paper. Meanwhile, the differences in property among pure gold clusters, pure yttrium clusters, gold clusters doped with one yttrium atom, and gold clusters doped with two yttrium atoms are studied. We find that when gold clusters are doped by two yttrium atoms, the odd-even oscillatory behaviours of Aun-1Y and Aun disappear. The properties of Aun-2Y2 clusters are close to those of pure yttrium clusters.Employing first-principles methods, based on the density function theory, and using the LANL2DZ basis sets, the ground-state geometric, the stable and the electronic properties of Aun-2Y2 clusters are investigated in this paper. Meanwhile, the differences in property among pure gold clusters, pure yttrium clusters, gold clusters doped with one yttrium atom, and gold clusters doped with two yttrium atoms are studied. We find that when gold clusters are doped by two yttrium atoms, the odd-even oscillatory behaviours of Aun-1Y and Aun disappear. The properties of Aun-2Y2 clusters are close to those of pure yttrium clusters.

关 键 词：Aun-2Y2 clusters density function theory geometric property electronic property 

分 类 号：O561[理学—原子与分子物理]