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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Yan M,Tian XX,Pei L,Ma YY,Zan WY,Mu YW,Li SDdoi
10.1007/s00894-020-04425-1subject
Has Abstractpub_date
2020-07-07 00:00:00pages
199issue
8eissn
1610-2940issn
0948-5023pii
10.1007/s00894-020-04425-1journal_volume
26pub_type
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