基于密度泛函理论的团簇Co2Mo2P3的磁学性质
Magnetic properties of cluster Co2Mo2P3 based on density functional theory
吴庭慧 1方志刚 1王洁 1王智瑶 1宋嘉1
作者信息
- 1. 辽宁科技大学化学工程学院,辽宁鞍山 114051
- 折叠
摘要
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Co2Mo2P3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Co2Mo2P3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.
Abstract
To explore the magnetic properties of the amorphous alloy Co-Mo-P ternary system at the microscopic level,spatial structures of the cluster Co2Mo2P3 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,single α electrons 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 of α and β electrons.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.
关键词
团簇Co2Mo2P3/磁性/密度泛函理论/自旋密度Key words
cluster Co2Mo2P3/magnetism/density functional theory/spin density引用本文复制引用
基金项目
国家自然科学基金重点项目(51634004)
国家级大学生创新创业训练计划(202110146027)
国家级大学生创新创业训练计划(202010146009)
国家级大学生创新创业训练计划(202010146016)
出版年
2024
国家科技期刊平台
NSTL
万方数据