Q 23 Quantum-Chemical Simulation of New Hybrid Nanostructures: Small Fullerenes C20 and C28 in Single-Walled Boron-Nitrogen Nanotubes / V. V. Ivanovskaya, A. N. Enyashin, A. A. Sofronov, Yu. N. Makurin, A. L. Ivanovskii // Russian Journal of General Chemistry. - 2004. - Vol. 74, № 5. - P713-720 : il. - Bibliogr. : p. 719-720 (33 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ -- ФУЛЛЕРЕНЫ -- НАНОТРУБКИ БОРОНИТРИДНЫЕ Аннотация: A quantum-chemical simulation of new hybrid nanostructures consisting of regular chains of the small fullerenes C20 and C28 encapsulated into the bulk of achiral zigzag single-walled boron-nitrogen nanotubes [(C20,C28)@BN-NT]. The electronic properties and the nature of interatomic bonds in these nanostructures are analyzed as a function of the fullerene and the distances between fullerenes in the chain and between fullerenes and tube walls. The electronic characteristics of hybrid nanostructures are compared with those of "isolated" fullerenes and nanotubes, and (C20,C28) + BN-NT structures simulating fullerene adsorption on tube surface as the initial stage of (C20,C28)@BN-NT formation Полный текст |