Вид документа : Статья из журнала Шифр издания : 54/I-98 Автор(ы) : Ivanovskaya V. V., Seifert G., Ivanovskii A. L. Заглавие : Electronic Structure of Niobium-Doped Molybdenum Disulfide Nanotubes Место публикации : Russian Journal of Inorganic Chemistry. - 2006. - Vol. 51, № 2. - С. 320-324: il. Примечания : Bibliogr. : p. 324 (25 ref.) ISSN: 0036-0236 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): ниобий--допирование--дисульфид молибдена--нанотрубки Аннотация: The effect of doping transition metal disulfide nanotubes on their structural and electronic properties was studied for the first time using self-consistent band-structure calculations by the density functional tight-binding method (DFTB). The influence of partial Nb → Mo substitution in the walls of MoS2 nanotubes of various diameters and atomic configurations (armchair and zigzag) on their electronic structure, structural parameters, and relative stability is exemplified by a series of “mixed” Mo0.9Nb0.1S2 nanotubes. The electronic properties of Mo0.9Nb0.1S2 nanotubes are discussed as a function of the possible types of distribution of doping Nb atoms in the tubes Доп.точки доступа: Seifert, G.; Ivanovskii, A. L.; Ивановский Александр Леонидович