团簇Fe3Cr3电子自旋与磁性分析  

Study on Spin of the Electron and Magnetic Properties of Cluster Fe3Cr3

作　　者：廖薇 方志刚[1] 赵振宁[1] 李历红 秦渝 LIAO Wei;FANG Zhigang;ZHAO Zhenning;LI Lihong;QIN Yu(School of Chemical Engineering, University of Science and Technology Liaoning, Anshan Liaoning 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：《复旦学报（自然科学版）》2020年第2期216-222,共7页Journal of Fudan University：Natural Science

基　　金：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(201910146032、201910146034、201910146037);辽宁省大学生创新创业训练计划(201910146039)。

摘　　要：本文设计了团簇Fe3Cr3理论模型并对非晶态合金Fe-Cr二元体系进行模拟,以密度泛函理论为基础在Gaussian09程序中选用B3LYP/Lanl2dz方法对初始构型进行优化计算,最终确定8种三重态优化构型.从电子自旋角度先后对成单电子分布情况及电子自旋磁矩展开研究,以此对团簇各构型的磁学性质进行细致分析.结果表明:d轨道上的成单α电子是电子自旋磁矩与磁性的主要贡献者;s与p轨道上的异自旋方向成单电子在一定程度上会削弱构型的稳定性;另外,本文从微观角度证明过渡金属Cr对构型磁矩的贡献最大从而对团簇磁性的影响也最大,继而对已有的“Cr的含量多少会对非晶态合金Fe-Cr的磁性强弱产生极大影响”宏观研究提供了理论支撑与解释.The cluster Fe3Cr3 theoretical model was designed to simulate the Fe-Cr binary system of amorphous alloys.On the basis of density functional theory,B3LYP/Lanl2dz method was used to optimize the initial configurations in the Gaussian09 program,and eight triplet optimized configurations were finally determined.From the viewpoint of electron spin,the distribution of monoelectrons and the spin magnetic moment of electrons were studied successively,from this the magnetic properties of the configurations were analyzed in detail.The results show that the spin magnetic moment and magnetic properties are mainly contributed by the mono-alpha electrons in d orbital;the monoelectrons with different spin directions in the s and p orbitals will weaken the stability of the configuration to some extent;from the microscopic point of view,this paper proves that the transition metal Cr has the greatest contribution to the configuration magnetic moment and thus the greatest influence on the cluster magnetism,and then provides theoretical support and explanation for the existing macro research on“how much Cr content will greatly affect the magnetic strength of amorphous alloy Fe-Cr”.

关 键 词：团簇Fe3Cr3 电子自旋 磁矩 磁性 密度泛函理论 

分 类 号：O641.12[理学—物理化学]