二元金属Cu-Ni团簇稳态结构及电子特性的密度泛函研究

Density-functional study of structural and electronic properties of bimetallic Cu-Ni clusters

采用基于密度泛函理论的DMol团簇计算方法,对二元过渡金属CunNim(3≤n+m≤6)团簇的各种组分进行了全面的优化计算,通过平均结合能与最高占据轨道与最低未占据轨道能级的能隙计算表征和分析了其结构稳定性,同时计算了所属点群、原子间距、及总自旋磁矩等,分析得出Ni团簇中掺入少量Cu可以增加团簇的稳定性,在中性CunNim团簇中,团簇的对称性和原子间距是决定团簇总自旋磁矩的重要因素。

The DMol method based on density functional theory has been employed to study the structural stability and electronic structure of Cu-Ni clusters. The ground states have been found out for C unNim （3 ≤n ＋ m ≤6 ） clusters . The computational results show that the binding energy, the symmetry, the bond length, the energy difference AE between the LUMO and HOMO and the total spin moments. It is concluded that doping clusters Ni-Cu are more stablity than the pure clusters Ni.