原子与分子物理学报2012，Vol.29Issue(1)：56-66,11.DOI:10.3969/j.issn.1000-0364.2012.01.011
CoBn(n≤19)团簇结构、电子性质和磁性的密度泛函理论研究
Structures, electronic properties and magnetisms of CoBn(n≤19) clusters: density functional theory investigations
摘要
Abstract
The equilibrium structures, electronic properties and magnetisms of CoB.(n≤l9) clusters have been investigated by generalized gradient approximation (GGA) of density functional theory at different spin multiplicities. It is found that the lowest energy structures of CoB.(n≤l9) clusters,with the size increasing, have gradually evolved from planar shape to cubic structure and the site of Co transfers from the main clusters' outer surface to inner direction. The second-order energy differences of the lowest energy structures show that CoB3, C0B7 , CoB10 , CoB12, CoB14 and CoB16 clusters possess relatively higher stabilities. There is the strong hybridization between the d orbital of Fe and the p orbital of B for the lowest energy clusters. For n<13, the Co atom locates in the peripheral position of the main cluster, with positive electrical charges and magnetic moment, whereas with negative ones for n≥l3 when the Co atom transfers into the inner part of the cluster and its magnetic moment almost disappears. The total magnetic moment for the lowest energy cluster is mainly provided by 3d orbital of Co atom, and exhibits the odd-even oscillation tendency with the increasing cluster size.关键词
CoBn团簇/最低能量结构/密度泛函理论/磁性Key words
CoB/ clusters/ lowest energy structures/ density functional theory/ magnetisms分类
数理科学引用本文复制引用
刘火雁,雷雪玲,刘志锋,刘立仁,祝恒江..CoBn(n≤19)团簇结构、电子性质和磁性的密度泛函理论研究[J].原子与分子物理学报,2012,29(1):56-66,11.基金项目
新疆师范大学优先发展学科基金 （）
自治区高校科研计划重点项目(XJEDU2009127) （XJEDU2009127）
国家自然科学基金(10964012) （10964012）
