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Novel B-C binary fullerenes following the isolated BC hexagonal pyramid rule. | LitMetric

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

J Mol Model

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.

Published: July 2020

B-C binary monolayers and fullerenes (borafullerenes) have received considerable attention in recent years. Inspired by the newly reported BC 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 BC hexagonal pyramid rule. The spherically aromatic borafullerenes C BC (1), C BC (2), C BC (3), and C BC (4) isovalent to C, C, C, and C, respectively, possess five isolated BC hexagonal pyramids evenly distributed on the waist around the C molecular axis, while S BC (5), C BC (6), S BC (7), and C BC (8) encompass ten isolated BC 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 BC hexagonal pyramid. The calculated formation energies of the (BC)C (n = 1-5) series isovalent to C appear to increase almost linearly with the number of isolated BC pyramids in the system. The IR, Raman, and UV-vis spectra of the prototypical BC (2) are theoretically simulated to facilitate its future spectral characterization.

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Source
http://dx.doi.org/10.1007/s00894-020-04425-1DOI Listing

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