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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 34(16), p. 18282, 2014

DOI: 10.1039/c4cp02032d

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Quasi-planar aromatic B<sub>36</sub>and B<sub>36</sub><sup>−</sup>clusters: all-boron analogues of coronene

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Flat boron has recently emerged as a fascinating concept in cluster science. Here we present computational evidence for the quasi-planar all-boron aromatic B-36 (C-6v, (1)A(1)) and B-36(-) (C-2v, (2)A(1)) clusters, established as the global-minimum structures on the basis of Stochastic Surface Walking (SSW) searches. The energetics for low-lying isomeric structures are evaluated using the validated density-functional method at the PBEO0/6-311+G* level. Our global-minimum structures are in line with a recent report (Z. A. Piazza et at, Nat. Commun., 2014, 5, 3113). These structures consist of two-dimensional close-packing boron with a perfect hexagonal hole at the center, which may serve as molecular models for the monolayer boron cc sheet. Chemical bonding analysis indicates that B-36 and B-36(-) are all-boron analogues of coronene (C24H12), featuring concentric dual pi aromaticity with an inner pi sextet and an outer pi sextet. The hydrogenated B36H6 (C-6v, (1)A(1)) model cluster shows similar bonding properties, which possesses concentric triple aromaticity with inner pi, outer pi, and outer sigma sextets.