团簇MMoS_(4)电子性质密度泛函分析(M=Ni、Co、Fe)  

The Density Functional Analysis of Electronic Properties of Cluster MMoS_(4)(M=Ni,Co,Fe)

作　　者：宋嘉 方志刚[1] 王智瑶 刘立娥 宋静丽 吴庭慧 SONG Jia;FANG Zhigang;WANG Zhiyao;LIU Li'e;SONG Jingli;WU Tinghui(School of Chemical Engineering,University of Science and Technology,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：《江西师范大学学报（自然科学版）》2023年第3期221-226,共6页Journal of Jiangxi Normal University(Natural Science Edition)

基　　金：国家自然科学基金(51634004);国家级大学生创新创业训练计划(202210146008,202210146011,202210146009)资助项目。

摘　　要：为了研究团簇MMoS_(4)内部电子流动情况,该文通过B3LYP泛函和def2-tzvp基组对其进行分析(M=Ni、Co、Fe).得到了8种稳定构型,其中三重态3种,一、二重态各2种,四重态1种,包括平面形和类平面形.分析讨论了团簇MMoS_(4)的电荷量、布居数和原子间电子自旋密度.研究结果表明:金属原子Ni、Co、Fe、Mo通常为提供电子的供电体,是内部电子流动的主要提供者;而非金属原子S通常作为接受电子的受电体.在团簇MMoS_(4)内从原子轨道角度进行研究,发现原子的s轨道以电子流出为主,为供电体,而d轨道及p轨道则以电子流入为主,为受电体.In order to study the electron flow inside the cluster MMoS_(4),the B3LYP functional and Def2tzvp basis groups are analyzed(M=Ni,Co,Fe).Eight stable configurations are obtained,including 3 triplet states,2 primary and binary states,and 1 tetraploid,including planar and planar-like shapes.By analyzing and discussing the charge amount,distribution number and electron spin density of cluster MMoS_(4),it can be concluded that metal atoms Ni,Co,Fe and Mo are often the power supply bodies that provide electrons and are the main providers of internal electron flow.The non-metallic atom S tends to act as a receiving body for electrons.In the cluster MMoS_(4),from the perspective of atomic orbitals,it is found that the s orbital of the atom is dominated by electron outflow and is the power supply body,while the d orbital and p orbital are dominated by electron inflow and are the electric receiver.

关 键 词：电荷量 布居数 自旋密度 密度泛函理论 

分 类 号：O641.12[理学—物理化学]