Planarization of B20 clusters by Si and C atom substitution

文献情報

出版日 2017-09-29

DOI 10.1039/C7CP05610A

インパクトファクター 3.676

著者

Qi Liang Lu, Qi Quan Luo, Yi De Li, Shou Guo Huang

原文を見る

要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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