Ni_nC(n=1-6)掺杂团簇基态的密度泛函研究

Density Functional Theory Study of Ni_nC(n =1-6) Clusters

采用密度泛函理论,通过几何构型优化和振动频率计算,得到了NinC(n=1-6)团簇的基态几何结构和多重态。NinC基态团簇构型并不都具有最高对称性,可以由前一NinC构型结合一个镍原子并经过形变得到;自然电子组态分析表明团簇中镍碳原子结合较镍原子间结合稳定;同时对镍团簇磁矩进行了分析。

With density functional theory（DFT）,the geometries and frequencies of NinC（n=1-6） clusters have been calculated.The equilibrium geometries and spin multiplicities of the ground-state structures have been determined.The ground-state structures of NinC（n=1-6） clusters are not in the highest symmetry.The geometric structures can be obtained from the way of previous structure plus one nickel atom.Natural electron configuration（NEC） analysis shows that the stability of Ni-Ni atoms is higher than Ni-C atoms.The magnetic moments of nickel clusters were also analyzed.