基于密度泛函理论的团簇Co_(2)Mo_(2)P_(3)的磁学性质

Magnetic properties of cluster Co_(2)Mo_(2)P_(3) based on density functional theory

为探究微观状态下非晶态合金Co-Mo-P三元体系的磁学性质,基于拓扑学原理对团簇Co_(2)Mo_(2)P_(3)进行空间立体结构设计,使用密度泛函理论在B3LYP/Lanl2dz水平下对设计构型进行优化分析,得到8种稳定构型,其中二重态和四重态各4种,运用Gaussian09和Multiwfn软件对团簇Co_(2)Mo_(2)P_(3)的原子轨道成单电子数分布、电子自旋磁矩和自旋态密度进行微观层面理论分析.结果表明:s轨道和p轨道成单电子数较少,对团簇磁性的贡献较小;d轨道上成单α电子对团簇磁性贡献最大;Co是团簇中产生磁性的主要贡献原子.s轨道和p轨道上均出现了α电子和β电子自旋方向变化的现象;s轨道会在某一点上改变自身的电子自旋方向,而d轨道不会改变自身的电子自旋方向,p轨道与s轨道一样会改变方向.电子自旋密度图对称性最差的是d轨道.

To explore the magnetic properties of the amorphous alloy Co-Mo-P ternary system at the microscopic level,spatial structures of the cluster Co_(2)Mo_(2)P_(3)were designed based on topological principles.Density functional theory was employed to optimize and analyze the designed configurations at the B3LYP/Lanl2dz level,and eight stable configurations were obtained,including four doublets and four quadruplets.Microscopic theoretical analyses of atomic orbital single-electron distributions,electron spin magnetic moments and spin density were performed using Gaussian09 and Multiwfn software.The results indicate that s and p orbitals contribute minimally to the cluster′s magnetism due to fewer single electrons.Notably,singleαelectrons in the d orbitals contribute significantly to the cluster′s magnetism,with Co being the primary contributing atom.Both s and p orbitals exhibit variations in the spin directions ofαandβelectrons.The spin direction of electrons in the s orbitals changes at a specific point,while the d orbitals maintain a constant spin direction,similar to the behavior observed in the p orbitals.The poorest symmetry in spin density was observed in the d orbitals.