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Ribbon Aromaticity of Double-Chain B2n C2H2 Clusters (n = 2–9): A First Principle Study

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Abstract

The double-chain boron ribbon should be taken as an element geometric unit for the construction of boron fullerenes and sheets. In this work, a series of B2n C2H2 clusters (n = 2–9) were extensively investigated using the density functional theory and the coupled cluster method. The most stable structures of B2n C2H2 are planar double-chain nanoribbon with lengths from 3.9 to 15.0 Å. The adaptive natural density partitioning analyses show that there exist conjugated multi-center π bonds along the nanoribbons. The two-dimensional contour pictures of the nucleus-independent chemical shifts reveal that B2n C2H2 clusters have ribbon aromaticity that fluctuates along the ribbons. This finding will provide new insights on the boron fullerenes and the two-dimensional boron sheets.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (Grants Nos. 21373130 and 21473106). We also thank the High-Performance Computing Platform of Shanxi University for funding the computer time.

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Authors and Affiliations

  1. Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi, 030006, People’s Republic of China

    Su-Yan Zhang, Hui Bai, Qiang Chen, Yue-Wen Mu, Ting Gao, Haigang Lu & Si-Dian Li

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  1. Su-Yan Zhang
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Correspondence to Haigang Lu or Si-Dian Li.

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Zhang, SY., Bai, H., Chen, Q. et al. Ribbon Aromaticity of Double-Chain B2n C2H2 Clusters (n = 2–9): A First Principle Study. J Clust Sci 26, 2043–2050 (2015). https://doi.org/10.1007/s10876-015-0903-9

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