[1]宋 嘉,方志刚*,王智瑶,等.团簇MMoS4电子性质密度泛函分析(M=Ni、Co、Fe)[J].江西师范大学学报(自然科学版),2023,(03):221-226.[doi:10.16357/j.cnki.issn1000-5862.2023.03.01]
　SONG Jia,FANG Zhigang*,WANG Zhiyao,et al.The Density Functional Analysis of Electronic Properties of Cluster MMoS4(M=Ni,Co,Fe)[J].Journal of Jiangxi Normal University:Natural Science Edition,2023,(03):221-226.[doi:10.16357/j.cnki.issn1000-5862.2023.03.01]
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团簇MMoS4电子性质密度泛函分析(M=Ni、Co、Fe)()
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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03期
页码:
221-226
栏目:
出版日期:
2023-05-25

文章信息/Info

Title:
The Density Functional Analysis of Electronic Properties of Cluster MMoS4(M=Ni,Co,Fe)
文章编号:
1000-5862(2023)03-0221-06
作者:
宋 嘉; 方志刚*; 王智瑶; 刘立娥; 宋静丽; 吴庭慧
(辽宁科技大学化学工程学院,辽宁 鞍山 114051)
Author(s):
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)
关键词:
电荷量;  布居数;  自旋密度;  密度泛函理论
Keywords:
charge amount;  population number;  spin density;  density functional theory
分类号:
O 641.12
DOI:
10.16357/j.cnki.issn1000-5862.2023.03.01
文献标志码:
A
摘要:
为了研究团簇MMoS4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MMoS4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MMoS4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.
Abstract:
In order to study the electron flow inside the cluster MMoS4,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 MMoS4,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 MMoS4, 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.

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期:2023-03-10
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(202210146008,202210146011,202210146009)资助项目.
通信作者: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: 2023-05-25