Au_nY(n=1—9)掺杂团簇的结构和电子性质研究  

Geometry and electronic properties of bimetallic Au_nY(n=1—9) clusters

作　　者：毛华平[1,2] 王红艳[3] 朱正和[3] 唐永建[4] 

机构地区：[1]重庆三峡学院化学与环境工程系 [2]四川大学原子分子物理所,成都610065 [3]四川大学原子分子物理所 [4]中国工程物理研究院激光聚变研究中心

出　　处：《物理学报》2006年第9期4542-4547,共6页Acta Physica Sinica

基　　金：重庆市教委科研项目(批准号:KJ051105);国家自然科学基金(批准号:10276028)资助的课题.~~

摘　　要：采用相对论有效原子实势(RECP)近似和密度泛函(B3LYP)方法,选择LANL2DZ基组,优化得到了AunY(n=1—9)二元掺杂团簇稳定的基态结构和电子性质.研究结果表明,掺杂Y原子的AunY(n=1—9)团簇随n的变化,其电离势、电子亲合能和费米能级与Aun(n=2—9)一样具有“奇-偶”振荡效应;团簇离子的稳定性具有“幻数”现象,Au2Y+和Au6Y+比其他团簇离子更稳定,与质谱实验结果一致;同一团簇中,团簇最稳定的异构体(基态)是趋于Y原子有最大的邻近的Au原子数.A systematic study on the equilibrium geometries and electronic properties of Y-doped gold clusters has been studied by density functional theory calculations. The stability and electronic properties of doped gold clusters are similar to that of pure gold clusters. Their inonization potential and electron affinities alter with odd-even oscillation as a function of the number of atoms. The magic-number behaviour is observed in the Y-doped gold cluster cations, which is in good agreement with the mass spectrum experiment. Thus Au2Y^＋ and Au6Y^＋ are more stable than other clustered cations. The most stable isomers of the Y-doped gold cluster tend to have the maximized coordination number of Au atom.

关 键 词：Au-Y团簇 密度泛函 平衡几何结构 电子性质 

分 类 号：O561[理学—原子与分子物理]