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Alternant boron nitride cages: A theoretical study

โœ Scribed by H.-Y. Zhu; T. G. Schmalz; D. J. Klein

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
212 KB
Volume
63
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

Heteroatomic cages B N with borons and nitrogens fully replacing alternant sets Nr2 N r2 of carbons in cages are built graph-theoretically and investigated via the semiempirical MNDO Hamiltonian. The comparison with their parent carbon cages C is made in N terms both of electronic and of geometric changes. Infinite classes first of octahedral symmetry and second of hexagonal-bipyramidal symmetry fullerenoid cages are considered in detail. The difference in the electronegativities for boron and nitrogen implies the opening of HOMOแŽLUMO gaps for alternant BN clusters. In general, the ลฝ 2 . borons prefer planar geometry sp hybridization while the nitrogens prefer ลฝ 3

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