[1]吴庭慧,方志刚*,王智瑶,等.团簇Co2Mo2P3结构稳定极化率[J].江西师范大学学报(自然科学版),2023,(02):148-153.[doi:10.16357/j.cnki.issn1000-5862.2023.02.05]
　WU Tinghui,FANG Zhigang*,WANG Zhiyao,et al.The Stable Polarizability of Cluster Co2Mo2P3 Structure[J].Journal of Jiangxi Normal University:Natural Science Edition,2023,(02):148-153.[doi:10.16357/j.cnki.issn1000-5862.2023.02.05]
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团簇Co2Mo2P3结构稳定极化率()
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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02期
页码:
148-153
栏目:
出版日期:
2023-03-25

文章信息/Info

Title:
The Stable Polarizability of Cluster Co2Mo2P3 Structure
文章编号:
1000-5862(2023)02-0148-06
作者:
吴庭慧; 方志刚*; 王智瑶; 宋 嘉; 宋静丽; 刘立娥
(辽宁科技大学化学工程学院,辽宁 鞍山 114051)
Author(s):
WU Tinghui; FANG Zhigang*; WANG Zhiyao; SONG Jia; SONG Jingli; LIU Li’e
(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan Liaoning 114051,China)
关键词:
密度泛函理论;  极化率;  偶极矩;  态密度图
Keywords:
density functional theory;  polarization rate;  dipole moment;  state density diagram
分类号:
O 641.12
DOI:
10.16357/j.cnki.issn1000-5862.2023.02.05
文献标志码:
A
摘要:
为深入研究团簇Co2Mo2P3的内部结构稳定性及其相关性的极性强度,该文基于拓扑学原理和密度泛函理论,在B3LYP/Lanl2dz较高量化水平下,利用Gaussian09软件对其进行了一系列的计算.利用态密度图、极化率、偶极矩对团簇Co2Mo2P3进行了分析.分析结果表明:团簇Co2Mo2P3存在着p-p、p-d、p-p-d、d-d-p和p-d-d 5种不同的轨道杂化模式,其中p-p、p-d、p-p-d 3种杂化方式对构型的稳定性有很大的贡献; 构型1(2)在外电场作用下最易发生极化,其结构稳定性优于其他构型; 团簇Co2Mo2P3各个稳定构型均为极性分子,且构型4(4)的偶极矩和极性均为最大.
Abstract:
In order to further study the correlation and polarity strength of the internal structure stability of cluster Co2Mo2P3,based on the topological principle and density functional theory, a series of calculations are carried out by using Gaussian09 software at the high quantitative level of B3LYP/Lanl2dz. Cluster Co2Mo2P3 is analyzed by density of state diagram,polarizability and dipole moment.The results show that there are five different orbital hybridization modes that are p-p,p-d,p-p-d,d-d-p and p-d-d,among which p-p,p-d and p-p-d are the configurations.1(2) configuration is most prone to polarization under the action of external electric field,and its structural stability is better than other configurations.Each stable configuration of cluster Co2Mo2P3 is a polar molecule,and the dipole moment and polarity of configuration 4(4) are the largest.

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相似文献/References:

[1]郑新喜,方志刚*,侯欠欠,等.团簇Fe3Ni3的极化率与催化性质[J].江西师范大学学报(自然科学版),2021,(05):473.[doi:10.16357/j.cnki.issn1000-5862.2021.05.05]
　ZHENG Xinxi,FANG Zhigang*,HOU Qianqian,et al.The Polarizability and Catalytic Properties of Cluster Fe3Ni3[J].Journal of Jiangxi Normal University:Natural Science Edition,2021,(02):473.[doi:10.16357/j.cnki.issn1000-5862.2021.05.05]

备注/Memo

备注/Memo:
收稿日期:2022-10-12
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(202210146008,202210146011,202210146009,202110146027,202010146009,202010146016)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: 2023-03-25