原子与分子物理学报2012，Vol.29Issue(2)：267-272,6.DOI:103969/j.issn.1000-0364.2012.02.014
Co@Aun(n=1～8)团簇的几何结构和电子性质的理论研究
Theoretical study of geometrical structures and electronic properties for Co@Aun (n =1 ～ 8) clusters
摘要
Abstract
The equilibrium structures, stabilities and magnetic properties of Co@Au. (rc=l?) clusters have been investigated using density functional theory at the PW91 level. The structural optimizations show that the Co atom in low-energy isomers tends to occupy the most highly coordinated position. The ground-state Co@Au, clusters possess two-dimensional structure for ?= 2~6 and three-dimensional structure for n = 7 and 8. The relative stabilities of the ground-state Co?Au. structures are analyzed based on the averaged binding energies, second-order difference of energies, and HOMOLUMO energy gaps. It is found that Co atom improves the stability of host cluster and the Co@Au5 is magic cluster. The odd-even oscillation of energy gaps of gold clusters is changed by the Co atom. The magnetic moment calculations indicate that the total magnetic moment of Co@Au. clusters is mainly localized on the 3d orbital of Co atom.关键词
Co@Aun团簇/几何结构/稳定性/磁性能Key words
Co@Au/cluster/geometrical structure/stability/magnetic property分类
化学化工引用本文复制引用
迭东,邝小渝..Co@Aun(n=1～8)团簇的几何结构和电子性质的理论研究[J].原子与分子物理学报,2012,29(2):267-272,6.基金项目
国家自然科学基金(10974138) （10974138）
