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.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
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.~~
关键词
Au-Y团簇
密度泛函
平衡几何结构
电子性质
Au-Y cluster, density functional theory, equilibrium geometries, electronic properties
