基于密度泛函理论的团簇Co_(5)MoP磁学性质研究  

Magnetic Properties of Co_(5)MoP Cluster Based on Density Functional Theory

作　　者：方志刚[1] 吴庭慧 FANG Zhigang;WU Tinghui(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,China)

机构地区：[1]辽宁科技大学化学工程学院,辽宁鞍山114051

出　　处：《贵州大学学报(自然科学版)》2025年第1期1-6,共6页Journal of Guizhou University:Natural Sciences

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资助(202310146025,202310146026,202310146027,202210146008,202110146027)。

摘　　要：为探究微观状态下团簇Co_(5)MoP的磁学性质,本研究基于密度泛函理论,对团簇Co_(5)MoP的磁学性质进行了系统分析,涵盖了原子轨道成单电子数、各原子的自旋布居数及自旋密度差。研究结果表明:首先,d轨道的成单电子数显著高于s和p轨道,特别是构型3^(3)展示了最高的d轨道成单电子数,指示其在三重态下具有最强的磁性。其次,自旋布居数的分析显示,d轨道在团簇磁性中起核心作用,而不同构型间的自旋布居数差异则反映了原子间相互作用对电子分布和磁性的影响。再次,自旋密度差图揭示了团簇内部复杂的电子自旋分布情况,其中构型1^(3)、2^(3)和4^(3)中的Co原子显示出较高的自旋密度,进一步证明了d轨道对磁性的主要贡献。To explore the magnetic properties of the Co_(5)MoP cluster at the microscopic level,this study systematically analyzed the cluster’s magnetic characteristics based on density functional theory.The analysis included the single electron number of atomic orbitals,the spin population of each atom,and the spin density difference.The results indicate that the single electron number in the d orbitals is significantly higher than that in the s and p orbitals,with configuration 3^(3)showing the highest single electron number in the d orbitals,suggesting it has the strongest magnetism in the triplet state.Additionally,the analysis of spin population reveals that d orbitals play a core role in the cluster’s magnetism,and the differences in spin population among different configurations reflect the impact of interatomic interactions on electron distribution and magnetism.Finally,the spin density difference map unveils the complex distribution of electron spin within the cluster,with Co atoms in configurations 1^(3),2^(3),and 4^(3)showing higher spin density,further confirming the primary contribution of d orbitals to magnetism.

关 键 词：态密度 密度泛函理论 自旋布居数 自旋密度差 

分 类 号：O641.12[理学—物理化学]