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Structure,Stability and Bonding Nature of Cn B4( n = 2 ~ 7)Clusters(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2014年02期
Page:
79-
Research Field:
化学
Publishing date:

Info

Title:
Structure,Stability and Bonding Nature of Cn B4( n = 2 ~ 7)Clusters
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
Keywords:
boron carbon cluster; structure; stability; aromaticity; density functional theory
PACS:
O613-8
DOI:
-
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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Last Update: 2014-06-30