[1]李成刚,崔颍琦,田 浩,等.过渡金属掺杂硼团簇几何结构、电子及热力学特性研究[J].南京师大学报(自然科学版),2022,45(04):35-42.[doi:10.3969/j.issn.1001-4616.2022.04.006]
　Li Chenggang,Cui Yingqi,Tian Hao,et al.Study on Geometric Structures,Electronic and Thermodynamics Properties of Transition Metal Doped Boron Clusters[J].Journal of Nanjing Normal University(Natural Science Edition),2022,45(04):35-42.[doi:10.3969/j.issn.1001-4616.2022.04.006]
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过渡金属掺杂硼团簇几何结构、电子及热力学特性研究()
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《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

卷:
第45卷
期数:
2022年04期
页码:
35-42
栏目:
化学
出版日期:
2022-12-15

文章信息/Info

Title:
Study on Geometric Structures,Electronic and Thermodynamics Properties of Transition Metal Doped Boron Clusters
文章编号:
1001-4616(2022)04-0035-08
作者:
李成刚1; 2; 崔颍琦1; 田 浩1; 邵琴琴1; 张 洁1; 申梓刚3; 任保增2
(1.郑州师范学院物理与电子工程学院,河南 郑州 450044)
(2.郑州大学化工与能源学院,河南 郑州 450001)
(3.郑州师范学院教务处,河南 郑州 450044)
Author(s):
Li Chenggang1; 2; Cui Yingqi1; Tian Hao1; Shao Qinqin1; Zhang Jie1; Shen Zigang3; Ren Baozeng2
(1.College of Physics and Electronic Engineering,Zhengzhou Normal University,Zhengzhou 450044,China)
(2.School of Chemical Engineering and Energy,Zhengzhou University,Zhengzhou 450001,China)
(3.Academic Affairs office,Zhengzhou Normal University,Zhengzhou 450044,China)
关键词:
密度泛函理论; 卡里普索; 几何结构; 电子特性; 热力学特性
Keywords:
density functional theory; CALYPSO; geometric structures; electronic properties; thermodynamic properties
分类号:
G641.12
DOI:
10.3969/j.issn.1001-4616.2022.04.006
文献标志码:
A
摘要:
基于卡里普索结构预测程序,在密度泛函理论PBE0/6-311+G(d)水平下对MB-18(M=V,Cr,Mn,Fe)团簇的几何结构、电子及热力学特性进行了系统研究. 结构优化发现,MB-18(M=V,Cr和Mn)的基态为顶端带有B2单元的管型结构(C2v,Cs和Cs点群对称),FeB-18的基态呈现鼓型结构(C2点群对称). 在此结构基础上,分析了体系的电荷转移、磁性和键级等电子特性. 此外,拟合出了体系的光电子能谱、红外和拉曼光谱,并对主要特征峰进行了归属分析. 最后,分析了体系的热力学特性,讨论了温度对热力学参数的影响.
Abstract:
Based on the CALYPSO searching method and density functional theory,the geometric structures,electronic and thermodynamic properties are investigated systemically at the PBE0/6-311+G(d)level for MB-18(M=V,Cr,Mn,Fe)clusters. Structural searching found that a metal-centred tubular with a B2 unit over the B18 drum is the global minimum for MB-18(M=V,Cr,Mn)clusters with C2v,Cs and Cs point symmetry. However,FeB-18 with C2 symmetry exhibits a drum-shaped structure. Based on the lowest energy structures,the electronic properties are analyzed by calculating the charge transfer,magnetic moments and bond order. In addition,the photoelectron spectra,infrared spectra and Raman spectra are predicted and could be used to identify the structures of these isomers from experiments. At last,thermodynamic properties are studied,the temperature dependence of Cv and S are discussed for the lowest energy structures of MB-18(M=V,Cr,Mn,Fe)clusters.

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备注/Memo

备注/Memo:
收稿日期:2022-06-03.
基金项目:国家自然科学基金项目(11904328,12104416)、河南省高等学校青年骨干教师培养计划项目(2018GGJS163)、郑州师范学院青年骨干教师培养计划项目(QNGG-211361)、郑州师范学院本科教学改革研究项目(JXGG-20773)、郑州师范学院优秀基层教学组织建设项目(物理与电子工程学院物理学教研室).
通讯作者:崔颍琦,博士,讲师,研究方向:半导体纳米量子点成核及生长机理. E-mail:zznu_llm@163.com
更新日期/Last Update: 2022-12-15