摘要
本文采用基于自旋极化的密度泛函理论系统研究了Co_n^+,Co_n,Co_n^-(n≤5)团簇的几何结构和电子结构特性.随尺寸的递增,Co_n,Co_n~±(n≤5)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Co_n,Co_n~±(n≤5)团簇系统中分离一个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.
The geometrical and electronic structures ofCo＋n,Con,Co-n（n≤5） clusters had been investigated using spin-polarized DFT calculations. The ground-state structures of Co＋n,Con,Co-n（n≤5） 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 Co＋n-1 （ n≤5）cluster and Co atom were much more stronger. The electronic affinities （EA）and ionization potential （IP）also had been discussed in this work.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2011年第4期643-648,共6页
Journal of Atomic and Molecular Physics
基金
新疆维吾尔自治区高校科研计划项目(050161)
新疆大学2008年院校联合项目(07.02.0419)
关键词
Co团簇
密度泛函理论
电子结构
Co cluster, Density-functional theory, electronic structures
