摘要
为探究团簇NiCo_(2)S_(4)的磁学性能,本文依据密度泛函理论(DFT)在B3LYP/Lan12dz水平下对团簇NiCo_(2)S_(4)进行优化计算,确定了三重态下的6种优化构型,并从轨道成单电子数、自旋布居数、磁矩、自旋密度差、轨道态密度图多个角度对构型进行分析。研究表明:团簇NiCo_(2)S_(4)的6种构型中,构型2^((3))性能最优异,而热力学稳定性最好的构型1^((3))在磁学性能方面表现一般,其余构型磁学性能相近。对于团簇NiCo_(2)S_(4)的磁性强度,在原子轨道上,s、p轨道对团簇NiCo_(2)S_(4)整体的磁性强度贡献较小,d轨道对整体的磁性强度贡献最大;Ni原子和自旋向上的α成单电子是团簇整体磁性强度的主要贡献者,其中,s轨道成单电子数的主要贡献者是S原子,p、d轨道主要是金属原子,Ni原子d轨道主要受α成单电子影响,Co、S原子既受α成单电子的影响又受β成单电子的影响。团簇NiCo_(2)S_(4)作为磁性材料时采用构型2^((3))作为模型基础,可以通过增大金属Ni比例来增强磁性。
In order to explore the magnetic properties of cluster NiCo_(2)S_(4),the cluster NiCo_(2)S_(4)was optimized and calculated at the B3 LYP/Lan12 dz level according to density functional theory(DFT),and six optimal configurations under the triplet state were determined,which were analyzed from multiple perspectives of orbital single electron number,spin population,magnetic moment,spin density difference,and orbital state density map.Results show that among the six configurations of cluster NiCo_(2)S_(4),configuration 2^((3))has the best performance,while configuration 1^((3)),which has the best thermodynamic stability,performs moderately in terms of magnetic properties,and other configurations have similar magnetic properties.For the magnetic intensity of cluster NiCo_(2)S_(4),on the atomic orbital,the s and p orbitals have less contribution to the magnetic intensity of the cluster NiCo_(2)S_(4)as a whole,and the d orbital contributes the most to the overall magnetic strength.Ni atom and spin upward α single electrons are the main contributors to the overall magnetic strength of the cluster.Among them,the main contributor to the number of unpaired s orbital electrons is the S atoms,p and d orbitals are mainly metal atoms,d orbitals of Ni atom is mainly affected by unpaired α electrons,and Co and S atoms are affected by both unpaired α electrons and unpaired β electrons.When cluster NiCo_(2)S_(4)is used as magnetic material,configuration 2can be used as the model basis,and the magnetism can be enhanced by increasing the proportion of metal Ni.
作者
曾鑫渔
方志刚
吕孟娜
许友
ZENG Xinyu;FANG Zhigang;LÜ Mengna;XU You(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,China)
出处
《材料科学与工艺》
CAS
CSCD
北大核心
2022年第6期36-42,共7页
Materials Science and Technology
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项目(202110146027,202010146009,20201014016)
辽宁省大学生创新创业训练计划项目(202110146055,202110146052,202110146030,202110146056,202110146040,202110146049)。
