Quantum rules for planar boron nanoclusters

Arvanitidis, Athanasios G., Tai, Truong Ba, Nguyen, Minh Tho and Ceulemans, Arnout 2015. Quantum rules for planar boron nanoclusters. Physical Chemistry Chemical Physics 16 (34) , pp. 18311-18318. 10.1039/C4CP02323D

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Abstract

This article presents the use of free particle models to obtain quantum rules for planar boron clusters, with nuclearities in the range from seven to twenty. The information obtained from the models is being compared with electronic structure calculations based on the DFT method. Separate rules for in-plane and out-of-plane bonding are derived. In-plane bonding is precise on the cluster boundary and forms a network of alternating triangular 3c–2e bonds on the inside. The out-of-plane bonding is strongly delocalized and only depends on the global shape and size of the cluster.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Chemistry
Publisher:	Royal Society of Chemistry
ISSN:	1463-9076
Date of Acceptance:	17 July 2014
Last Modified:	14 Dec 2020 02:23
URI:	https://orca.cardiff.ac.uk/id/eprint/122302

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