[1]王 成,崔文文,邵景玲,等.Cn B4( n = 2 ~ 7) 团簇的结构、稳定性和成键性质[J].南京师大学报(自然科学版),2014,37(02):79.
　Wang Cheng,Cui Wenwen,Shao Jingling,et al.Structure,Stability and Bonding Nature of Cn B4( n = 2 ~ 7)Clusters[J].Journal of Nanjing Normal University(Natural Science Edition),2014,37(02):79.
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Cn B4( n = 2 ~ 7) 团簇的结构、稳定性和成键性质()
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《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

卷:
第37卷
期数:
2014年02期
页码:
79
栏目:
化学
出版日期:
2014-06-30

文章信息/Info

Title:
Structure,Stability and Bonding Nature of Cn B4( n = 2 ~ 7)Clusters
作者:
王 成1; 崔文文1; 邵景玲1; 2; 朱小蕾1; 陆小华1
(1. 南京工业大学化学化工学院,材料化学工程国家重点实验室,江苏南京210009) (2. 盐城工学院化学与生物工程学院,江苏盐城224003)
Author(s):
Wang Cheng1; Cui Wenwen1; Shao Jingling1; 2; Zhu Xiaolei1; Lu Xiaohua1
(1. State Key Laboratory of Materials鄄Oriented Chemical Engineering,College of Chemistry and Chemical Engineering, Nanjing University of Technology,Nanjing 210009,China) (2. College of Chemical and Biological Engineering,Yancheng Institute of Technology,Y
关键词:
硼碳团簇; 结构; 稳定性; 芳香性; 密度泛函理论
Keywords:
boron carbon cluster; structure; stability; aromaticity; density functional theory
分类号:
O613-8
文献标志码:
A
摘要:
采用CCSD(T) /6-311+G(d) / / B3LYP/6-311+G(d)方法对Cn B4( n = 2 ~ 7) 团簇的几何结构、稳定性、成键特性和势能面进行了研究. Cn B4( n = 2 ~ 7) 的最低能量结构为单重态的封闭的环状结构,具有有趣的生长模式,这些最低能量结构存在较强的三中心键,归因于σ和π键的协同作用. 能量分析表明,a1(C2 B4)、c1
Abstract:
The geometry, stability, bonding nature, and potential energy surface of Cn B4( n = 2 ~ 7) clusters are investigated at the CCSD(T) /6-311+G(d) / / B3LYP/6-311+G(d) level. All of the lowest-energy structures of Cn B4( n = 2 ~ 7)are closed cyclic,and exist more strong three-center bonds,which is attributed to cooperating effect of σsand πbonds. The interesting growth pattern of lowest-energy structures of Cn B4( n = 2 ~ 7) is revealed. The energy analysis reveals that a1(C2 B4)、c1(C4 B4 have higher stability. Many lower-energy isomers satisfy H俟ckel(4n+2)rule and have π-aromaticity. Isomers b1 and b3 are stable both thermodynamically and kinetically,which implies that these isomers are observable in future experiment.

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备注/Memo

备注/Memo:
收稿日期:2014-06-10.
基金项目:国家自然科学
基金项目(21276122、21136001).
通讯联系人:朱小蕾,教授,博士生导师,研究方向:分子模拟. E-mail:xlzhu@ njut.edu.cn;陆小华,教授,博士生导师,研究方向:界面流体热力学. E-mail:xhlu@ njut.edu.cn
更新日期/Last Update: 2014-06-30