Q 23 Quantum-chemical modelling of the electronic structure and the chemical bond in multiwalled nanotubes based on metal diborides / V. V. Ivanovskaya, A. N. Enyashin, A. A. Sofronov, Yu. N. Makurin, N. I. Medvedeva, A. L. Ivanovskii // Theoretical and Experimental Chemistry. - 2003. - Vol. 39, № 1. - P1-8 : il. - Bibliogr. : p. 7-8 (18 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ -- НАНОТРУБКИ -- ДИБОРИДЫ МЕТАЛЛОВ Аннотация: A quantum-chemical model of multiwalled nanotubes of magnesium diboride was produced. The electronic structure and the nature of the interatomic bonds in the multiwalled nanotubes were studied in relation to the diameter and the number of Mg-B2 layers: (6,6)-> (3,3) ® (6,6)@(12,12) ->(3,3)@(6,6)@(12,12). Possible methods for the production of diboride nanotubes are discussed. Features of the electronic states in composite nanotubular structures based on the diborides of s and p metals are examined for the first time as illustrated by the(6,6)AlB2(12,12)MgB2 multiwalled nanotube Полный текст |