密度泛函理论研究Nin,Nin±（n=1～5）团簇的结构和电子性质

Density functional theory study of the structures and electronic properties of Nin, Nin±（n=1 ～ 5） clusters

采用基于密度泛函理论的第一性原理方法系统研究了中性及带电Ni小团簇的基态几何结构和电子结构特性.对中性Nin（n=1～5）团簇,除去一个电子对基态几何结构所引起的变化相比增加一个电子所引起的影响要更加明显.n=4时,Ni4＋,Ni4以及Ni4-较之相邻个体具有较大的能隙,但在所讨论的尺寸范围内,没有找到幻数结构.随着原子数的递增,Nin＋,Nin,Nin-（n=1～5）团簇体系的磁矩总体呈上升趋势,值得关注的是：添加一个电子能够显著增强中性体系的磁性.讨论了与实验结论符合较好的鲍热电子亲和能（AEAs）以及绝热离化势（AIPs）.

The geometrical and electronic structure, s of neutral and charged small Ni clusters have been investigated using spin-polarized DFT calculations. It is found that the adding of one electron to neutral Nin （n=1-5） has less influence on the ground-state geometrical structure compared with the cationic ones. Ni 4＋ , Ni4 and Ni4- clusters have the larger HOMO-LUMO energy gaps than their neighbours, but no magic number be found in this job. The total magnetic moment shows an integral increase with size up, the anions have much stronger magnetic moment than the neutral and cationic ones. The adiabatic electronic affinities（AEAs） and adiabatic ionization potentials（AIPs） which are in good agreement with the previous experiment results, are also discussed.