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New solids based on B12N12 fullerenes
Örebro University, Department of Natural Sciences. (Biophysical Chemistry)
Örebro University, Department of Natural Sciences. (Biophysical Chemistry)
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2007 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 111, no 36, p. 13354-60Article in journal (Refereed) Published
Abstract [en]

In recent years, BN fullerenes have been synthesized experimentally. As their carbon counterparts, these BN fullerenes could be assembled in molecular solids, but this possibility has been studied little in the literature. In this work, we focus on the smallest synthesized BN fullerene, B12N12, which is built by squares and hexagons. First, the interaction between two of these fullerenes has been analyzed, using the hybrid B3LYP and MPW1PW91 density functional methods. Two different interactions have been studied in the dimer, a square facing a square (S−S) and a hexagon facing a hexagon (H−H). In both cases, a B is facing a N. The most stable dimer was found to be S−S facing, with covalent interactions between the monomers, but other dimers with weak interactions have been found as well, which opens possibilities of new systems, as in the case of fullerene dimers and solids. The solids resulting from the infinite repetition of the characterized dimers were optimized, finding two different solids, with covalent and weak interactions between monomers, respectively. The solid with covalent interactions is a nanoporous material that is more stable by around 12 eV. Because of the nanoporous character of this solid, it could be used for heterogeneous catalysis, molecular transport, and so forth. The SIESTA code with the GGA-PBE density functional method has been used for the solid-state calculations.

Place, publisher, year, edition, pages
Washington, DC: American Chemical Society , 2007. Vol. 111, no 36, p. 13354-60
Keywords [en]
B12N12, fullerenes, solids, dimers, density functional theory, excitations
National Category
Theoretical Chemistry Natural Sciences Chemical Sciences
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:oru:diva-4111DOI: 10.1021/jp073773jOAI: oai:DiVA.org:oru-4111DiVA, id: diva2:138410
Available from: 2007-11-02 Created: 2007-11-02 Last updated: 2017-12-14Bibliographically approved

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Matxain, Jon MEriksson, Leif A

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