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Teoret. i eksperim. khimiya. 2004. Vol.40 No. 2. p. 70-74

Structure and Electronic Properties of Novel Graphyne-Like BoronñNitrogen Fullerenes:
Quantum-Chemical Modeling


A. N. Enyashin, Yu. N. Makurin, A. L. Ivanovskii

Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences
91 Pervomaiskaya Ul., 620219 Ekaterinburg, Russian Federation. E-mail: ivanovskii@ihim.uran.ru

Atomic models of hypothetical graphyne-like boronñnitrogen fullerenes are proposed and their electronic properties and bonding indices are studied by ab initio quantum-chemical methods on example of B16N16 and B48N48 molecules. The proposed polyhedral BóN molecules with stable dielectric properties and po- rous structure might be of interest for making on the base of these nanoparticles the family of the new in- tercalated nanomaterials.

Key words BN, graphyne-like fullerenes, structure, electronic properties, chemical bonding, computer design.