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Issue 41, 2017
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Planarization of B20 clusters by Si and C atom substitution

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Abstract

An optimization strategy combining a global semi-empirical quantum mechanical search and all-electron density functional theory was adopted to determine the lowest energy structures of B19Si and B19C clusters. The planarization of a B20 cluster by Si and C atom substitution was observed. The structural transition was from the double-ring tubular B20 to an almost perfect planar B19Si and a quasi-planar bowl B19C. B19Si possessed a geometry with a central B atom surrounded by a six-membered ring and a 13-atom outer ring. B19C adopted a geometry with a B5C six-membered hole. Both Si and C atoms occupied peripheral positions. The observed planarization may be attributed to sp2 hybridization, changes in the peripheral bonding, and structural mechanics. Some properties, including the HOMO–LUMO gaps, on-site charge on Si and C atoms, and deformed charge distribution, were discussed.

Graphical abstract: Planarization of B20 clusters by Si and C atom substitution

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Publication details

The article was received on 17 Aug 2017, accepted on 29 Sep 2017 and first published on 29 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP05610A
Citation: Phys. Chem. Chem. Phys., 2017,19, 28434-28438
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    Planarization of B20 clusters by Si and C atom substitution

    Q. L. Lu, Q. Q. Luo, Y. D. Li and S. G. Huang, Phys. Chem. Chem. Phys., 2017, 19, 28434
    DOI: 10.1039/C7CP05610A

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