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Geometry, stability, and isomerization of BnN2 (n = 1−6) isomers

Authors

  • Wenwen Cui,

    1. State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China
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  • Cheng Wang,

    1. State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China
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  • Jingling Shao,

    1. State Key Laboratory of Materials-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, Yancheng, Jiangsu 224003, PR China
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  • Xiaolei Zhu

    Corresponding author
    • State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China
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State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China. E-mail: xlzhu@njut.edu.cn

Abstract

We perform a systematic study on the geometry, stability, nature of bonding, and potential energy surface of low-lying isomers of planar and cyclic BnN2 (n = 1−6) at the CCSD(T)/6-311+G(d)//B3LYP/6-311+G(d) level. BnN2 (n = 2−4) clusters are structurally similar to pure boron clusters. The evolution of the binding energy per atom, incremental binding energy, and second-order difference of total energy with the size of BnN2 reveals that the lowest energy isomer of B3N2 has high stability. B5N2 and B6N2 possess π-aromaticity according to Hückel (4n + 2) rule. The aromaticity of some isomers of B4N2 and B6N2 is examined based on their valence molecular orbitals. At the CCSD(T)/6-311+G(d)//B3LYP/6-311+G(d) level, several B2N2, B3N2, B4N2, and B5N2 isomers are predicted to be stable both thermodynamically and kinetically, and detectable in future experiments. © 2013 Wiley Periodicals, Inc.

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