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Novel B-C binary fullerenes following the isolated B4C3 hexagonal pyramid rule

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Abstract

B-C binary monolayers and fullerenes (borafullerenes) have received considerable attention in recent years. Inspired by the newly reported B4C3 semiconducting boron carbide monolayer isovalent to graphene (Tian et al., Nanoscale, 2019, 11, 11099), we predict herein at density functional theory level a new class of borafullerenes (1–8) following the isolated B4C3 hexagonal pyramid rule. The spherically aromatic borafullerenes C5h B20C35 (1), C5 B20C45 (2), C5h B20C55 (3), and C5 B20C65 (4) isovalent to C50, C60, C70, and C80, respectively, possess five isolated B4C3 hexagonal pyramids evenly distributed on the waist around the C5 molecular axis, while S10 B40C50 (5), C5 B40C60 (6), S10 B40C70 (7), and C5 B40C80 (8) encompass ten isolated B4C3 pyramids symmetrically distributed on the cage surface. Detailed orbital and bonding analyses indicate that these borafullerenes follow similar σ and π-bonding patterns with their fullerene analogues, with three delocalized 7c-2e π bonds forming a local π-aromatic system over each isolated B4C3 hexagonal pyramid. The calculated formation energies of the (B4C3)nC60-6n (n = 1–5) series isovalent to C60 appear to increase almost linearly with the number of isolated B4C3 pyramids in the system. The IR, Raman, and UV-vis spectra of the prototypical B20C45 (2) are theoretically simulated to facilitate its future spectral characterization.

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Funding

This work was supported by the National Natural Science Foundation of China (21720102006 and 21973057 to S.-D. Li, 21903049 to X.-X. Tian, 21803037 to W.-Y. Zan and 11504213 to Y.-W. Mu).

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Authors and Affiliations

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

    Miao Yan, Xin-Xin Tian, Ling Pei, Yuan-Yuan Ma, Wen-Yan Zan, Yue-Wen Mu & Si-Dian Li

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  1. Miao Yan
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  3. Ling Pei
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Correspondence to Xin-Xin Tian, Yue-Wen Mu or Si-Dian Li.

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Yan, M., Tian, XX., Pei, L. et al. Novel B-C binary fullerenes following the isolated B4C3 hexagonal pyramid rule. J Mol Model 26, 199 (2020). https://doi.org/10.1007/s00894-020-04425-1

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