[1]方志刚,吴庭慧,王 倩,等.团簇Mo2S4的磁学性质与偶极矩研究[J].江西师范大学学报(自然科学版),2023,(04):405-411.[doi:10.16357/j.cnki.issn1000-5862.2023.04.11]
　FANG Zhigang,WU Tinghui,WANG Qian,et al.The Magnetic Properties and Dipole Moment of Cluster Mo2S4[J].Journal of Jiangxi Normal University:Natural Science Edition,2023,(04):405-411.[doi:10.16357/j.cnki.issn1000-5862.2023.04.11]
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团簇Mo2S4的磁学性质与偶极矩研究()
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《江西师范大学学报》（自然科学版）[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2023年04期
页码:
405-411
栏目:
计算化学
出版日期:
2023-07-25

文章信息/Info

Title:
The Magnetic Properties and Dipole Moment of Cluster Mo2S4
文章编号:
1000-5862(2023)04-0405-07
作者:
方志刚; 吴庭慧; 王 倩; 刘立娥; 宋静丽; 魏代霞
(辽宁科技大学化学工程学院,辽宁 鞍山 114051)
Author(s):
FANG Zhigang; WU Tinghui; WANG Qian;  LIU Li'e; SONG Jingli; WEI Daixia
(School of Chemical Engineering, University of Science and Technology Liaoning,Anshan Liaoning 114051,China)
关键词:
量子化学;  团簇Mo2S4;  磁学性质;  密度泛函理论;  偶极矩
Keywords:
quantum chemistry;  cluster Mo2S4;  magnetic properties;  density functional theory;  dipole moment
分类号:
TQ 426.1; O 641.12
DOI:
10.16357/j.cnki.issn1000-5862.2023.04.11
文献标志码:
A
摘要:
为分析团簇Mo2S4的磁学性质与极性强弱,运用Gaussian09程序对所设计的团簇Mo2S4模型在B3LYP/lanl2dz水平下进行优化计算,得到了10种优化构型.因为单重态构型核外无成单电子,所以该文仅对三重态构型的磁学性质展开讨论.对成单电子数、磁矩、自旋布居数、电子自旋密度差图和偶极矩等数据进行研究.研究结果表明:团簇Mo2S4具有较好的磁学性能,金属原子Mo对团簇Mo2S4的磁性起主要作用; 在多数优化构型的d轨道中,α电子是团簇Mo2S4磁性的主要贡献者; 团簇Mo2S4的构型1(3)、2(3)的α电子剩余较多,而构型3(3)、4(3)、5(3)的α电子、β电子均有部分剩余,自旋密度差均是在金属原子Mo上.构型4(1)的偶极矩最小,极性最弱; 构型5(1)的偶极矩最大,极性最强; 各构型的极性由大到小顺序为5(1)>2(1)>3(3)>5(3)>1(3)>1(1)>2(3)>3(1)>4(3)>4(1).
Abstract:
In order to analyze the magnetic properties and polarity of cluster Mo2S4,the designed cluster Mo2S4 model is optimized at B3LYP/Lanl2dz level by using Gaussian09 program,and 10 optimized configurations are obtained.Since there is no single electron outside the nucleus of the singlet configuration,the magnetic properties of the triplet configuration are only dicussed.The data of single electron number,magnetic moment,electron spin density difference diagram and dipole moment show that cluster Mo2S4 has good magnetic properties,and metal atom Mo plays a major role in the magnetism of cluster Mo2S4.In the D orbit of most optimized configurations, α electrons are the main contributors to the magnetism of Mo2S4 clusters.Configurations 1(3) and 2(3) of cluster Mo2S4 α more electrons remain, while configurations 3(3), 4(3) and 5(3) are α electronics and β electrons are partially surplus,and the spin density difference is on the metal atom Mo.The dipole moment of configuration 4(1) is the smallest and its polarity is the weakest.Configuration 5(1) has the largest dipole moment and the strongest polarity.The polarity of each configuration is 5(1)>2(1)>3(3)>5(3)>1(3)>1(1)>2(3)>3(1)>4(3)>4(1).

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备注/Memo

备注/Memo:
收稿日期:2023-03-11
基金项目:国家自然科学基金(51634004)和国家级大学生创新创业训练计划课题(202210146008,202210146011,202210146009,202110146027,202010146009,202010146016)资助项目.
作者简介:方志刚(1964—),男,辽宁鞍山人,教授,博士,博士生导师,主要从事量子化学、物理化学及表面催化研究.E-mail:Lnfzg@163.com
更新日期/Last Update: 2023-07-25