Please use this identifier to cite or link to this item: http://www.repositorio.ufop.br/handle/123456789/4501
Title: Stoichiometric boron nitride fullerenes with homopolar B–B and N–N bonds.
Authors: Batista, Ronaldo Junio Campos
Keywords: Stoichiometric boron
Boron nitride
Issue Date: 2010
Citation: BATISTA, R. J. C. Stoichiometric boron nitride fullerenes with homopolar B–B and N–N bonds. Chemical Physics Letters, v. 488, p. 209-212, 2010. Disponível em: <http://www.sciencedirect.com/science/article/pii/S0009261410002113>. Acesso em: 24 fev. 2015.
Abstract: A new class of boron nitride fullerenes, which are stoichiometric and presents homopolar bonds, is proposed in this work. A combined first-principles/elastic-model approach predicts that stoichiometric fullerenes with more than 1000 atoms which present homopolar bonds are energetically more stable than those without homopolar bonds. The HOMO–LUMO gap of stoichiometric fullerenes with homopolar bonds is 1.7 eV smaller than that of fullerenes without homopolar bonds, which may lead to distinct optical and electrochemical properties. The distribution of B–B and N–N in those new fullerenes gives rise to an electric dipole moment which could make possible to separate them from apolar fullerenes.
URI: http://www.repositorio.ufop.br/handle/123456789/4501
metadata.dc.identifier.doi: https://doi.org/10.1016/j.cplett.2010.02.033
ISSN: 0009-2614
metadata.dc.rights.license: O periódico Chemical Physics Letters concede permissão para depósito do artigo no Repositório Institucional da UFOP. Número da licença: 3566051206138.
Appears in Collections:DEFIS - Artigos publicados em periódicos

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