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. (C) 2010 Elsevier B.V. All rights reserved.