E 58 Enyashin, A. N. Structure and electronic characteristics of new graphyne-like fullerenes of boron nitride: quantum-chemical modelling / A. N. Enyashin, Yu. N. Makurin, A. L. Ivanovskii // Theoretical and Experimental Chemistry. - 2004. - Vol. 40, № 2. - P71-76 : il. - Bibliogr. : p. 75-76 (19 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ГРАФЕНОПОДОБНЫЕ ФУЛЛЕРЕНЫ -- НИТРИД БОРА -- КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ Аннотация: Atomic models are proposed and quantum-chemical modelling is undertaken for hypothetical graphyne-like fullerenes of boron nitride. The electronic structure and interatomic interactions are discussed for the case of the B16N16 and B48N48 molecules. The proposed polyhedral boronnitrogen molecules, having stable dielectric characteristics and highly porous structure, may be of interest for the creation a family of new intercalated nanomaterials based on these nanoparticles Полный текст |