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


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Structure,Stability and Bonding Nature of Cn B4( n = 2 ~ 7)Clusters
Wang Cheng1Cui Wenwen1Shao Jingling12Zhu Xiaolei1Lu 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
boron carbon clusterstructurestabilityaromaticitydensity functional theory
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