AunY(n＝1—9)掺杂团簇的结构和电子性质研究

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Au_nY(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Au_nY(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Au_n(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. 关键词： Au-Y团簇 密度泛函 平衡几何结构 电子性质

Geometry and electronic properties of bimetallic AunY(n=1-9) clusters

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.