[1]王 丽,岳瑞英,朱小蕾.平面BnCPt(n=1-5)团簇的结构、稳定性和成键性质的密度泛函理论研究[J].南京师范大学学报(自然科学版),2017,40(04):74.[doi:10.3969/j.issn.1001-4616.2017.04.012]
　Wang Li,Yue Ruiying,Zhu Xiaolei.Study of Structure,Stability,and Bond Nature of Planar BnCPt(n=1-5)Clusters Based on Density Functional Theory[J].Journal of Nanjing Normal University(Natural Science Edition),2017,40(04):74.[doi:10.3969/j.issn.1001-4616.2017.04.012]
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平面BnCPt(n=1-5)团簇的结构、稳定性和成键性质的密度泛函理论研究()
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《南京师范大学学报》（自然科学版）[ISSN:1001-4616/CN:32-1239/N]

卷:
第40卷
期数:
2017年04期
页码:
74
栏目:
·化学·
出版日期:
2017-12-30

文章信息/Info

Title:
Study of Structure,Stability,and Bond Nature of Planar BnCPt(n=1-5)Clusters Based on Density Functional Theory
文章编号:
1001-4616(2017)04-0074-06
作者:
王 丽; 岳瑞英; 朱小蕾
南京工业大学化工学院,材料化学工程国家重点实验室,江苏 南京 210009
Author(s):
Wang Li; Yue Ruiying; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemical Engineering,Nanjing Tech University,Nanjing 210009,China
关键词:
硼碳铂团簇; 几何结构; 稳定性; 芳香性; 密度泛函理论
Keywords:
Boron-carbon-platinum clusters; geometrical structure; stability; aromaticity; DFT
分类号:
613.71
DOI:
10.3969/j.issn.1001-4616.2017.04.012
文献标志码:
A
摘要:
采用密度泛函理论方法研究了团簇BnCPt(n=1-5)的结构、相对稳定性及势能面. BnCPt(n=1-5)的最低能量结构都是环状结构. 平均成键能(BE)、成键能增量(IBE)、能量二次差分(Δ2E)和前线轨道能隙(EHOMO-ELUMO)的结果表明B2CPt 团簇相对更稳定. 最高占据轨道与最低未占据轨道能级差(EHOMO-ELUMO
Abstract:
The structures,relative energies,stabilities,and potential energy surfaces of BnCPt(n=1-5)clusters are investigated in terms of density functional theory(DFT). The lowest-energy structures are ring structures. Based on the analyses of average atom bonding energy(BE),incremental of binding energy(IBE),second order difference of total energy(Δ2E),and frontier orbital energy gaps(ΔEgap),it is found that B2CPt cluster is relatively more stable. ΔEgap exhibits odd-even oscillating phenomena with cluster size. Mayer bond order,adaptive natural density partitioning(AdNDP),and nuclear independent chemical shift(NICS(1)_zz)are used to reveal the bond nature and aromaticity of B4CPt cluster. The dynamic stablity of B4CPt isomers is examined in terms of potential energy surface.

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备注/Memo

备注/Memo:
收稿日期:2016-11-30.
基金项目:国家自然科学基金(20706029、20876073、91434109).
通讯联系人:朱小蕾,博士,教授,研究方向:分子模拟的研究工作. E-mail:xlzhu@njtech.edu.cn
更新日期/Last Update: 2017-12-30