中性及带电钴团簇的密度泛函理论研究

本文采用基于自旋极化的密度泛函理论系统研究了 小尺寸钴团簇的几何结构和电子结构特性。随尺寸的递增，团簇的基态几何结构由一维演变为三维的几何构型。总磁矩随尺寸的增加线性递增，并呈现奇偶交替的现象。从所研究的系统中分离一个Co原子带正电的团簇体系需要的能量相对较大。本文对体系的电子亲和能（EA）以及离化势（IP）也进行了讨论。

Density-functional calculations of neutral and charged cobalt clusters

The geometrical and electronic structures of small cobalt clusters had been investigated using spin-polarized DFT calculations. The ground-state structures of small cobalt clusters evoluted from one-dimension to three dimensional configurations. The total magnetic moment showed monotonic increase with size up to 5,which alternated with odd and even numbers. The interaction strengths between electropositive ones and Co atom were much more stronger . The electronic affinities (EA)and ionization potential (IP)also had been discussed in this work.