摘要
为了探究Co-Mo-S体系磁性产生的作用机理,构造团簇Co_(3)MoS模型对Co-Mo-S体系的局域结构进行模拟,以密度泛函理论为基础,在B3LYP/Lanl2dz水平下,利用Gaussian09软件对团簇Co_(3)MoS的磁学性质进行运算分析.具体通过对团簇Co_(3)MoS的成单电子数、自旋布居数、磁矩、自旋密度差图、轨道态密度图这5个方面进行分析实现.对团簇Co_(3)MoS的成单电子数、自旋布居数和态密度图分析发现,在d轨道上成单电子剩余和分布较多,并且在态密度图中d轨道在低能量和中能量区对称性相比s,p轨道较差,因而d轨道是磁性的主要贡献轨道,s和p轨道相比对团簇磁性贡献较小;对自旋磁矩和电子自旋密度差图分析发现,金属原子Co和Mo的磁矩变化幅度较大,并且自旋密度皆有剩余,因此Co和Mo是团簇内产生磁性的主要原子;从整体来看,非金属原子S对磁性影响不大.
In order to explore the mechanism of magnetic generation,the structure cluster Co_(3)MoS model simulated the local structure of the Co-Mo-S system.Based on density functional theory,at the B3LYP/Lanl2dz level,the Gaussian09 software was used to analyze and calculate the magnetic properties of the cluster Co_(3)MoS.Through the analysis of the number of single electrons,spin population,magnetic moment,spin density difference diagram,and orbital state density diagram of the cluster Co_(3)MoS,the following conclusions were finally drawn.Through the analysis of the number of single electrons,spin populations and density of states diagrams of the cluster Co_(3)MoS,it was found that there were more single electrons remaining and distributed on the d orbital,and the d orbital in the density of states diagram was at low energy and medium energy compared with the s and p orbitals,the symmetry of the zone was worse,and the d orbital was the main contributor to magnetism compared with the p orbital,the s and p orbitals had a small contribution to the cluster magnetism;the analysis of the difference between the spin magnetic moment and the electron spin density showed that the magnetic moments of the metal atoms Co and Mo vary greatly,and the spin density was left,so Co and Mo were the main atoms that generate magnetism in the cluster;on the whole,non-metallic atom S had little effect on magnetic properties.
作者
王智瑶
方志刚
廖薇
吴庭慧
毛智龙
郑新喜
WANG Zhiyao;FANG Zhigang;LIAO Wei;WU Tinghui;MAO Zhilong;ZHENG Xinxi(School of Chemical Engineering,University of Science and Technology LiaoNing,Anshan 114051,China)
出处
《安徽大学学报（自然科学版）》
CAS
北大核心
2021年第4期71-78,共8页
Journal of Anhui University(Natural Science Edition)
基金
国家自然科学基金重点资助项目(51634004)
国家级大学生创新创业训练计划(202010146009,202010146016)。
关键词
密度泛函
磁矩
自旋密度
态密度
density functional
magnetic moment
spin density
density of states
