Вид документа : Статья из журнала Шифр издания : 54/I-69 Автор(ы) : Enyashin A. N., Ivanovskaya V. V., Shein I. R., Makurin Yu. N., Medvedeva N. I., Sofronov A. A., Ivanovskii A.I. Заглавие : Interatomic interactions and electronic structure of NbSe2 and Nb1.25Se2 nanotubes Место публикации : Journal of Structural Chemistry. - 2004. - Vol. 45, № 4. - С. 547-556: il. Примечания : Bibliogr. : p. 555-556 (42 ref.) ISSN: 0022-4766 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): нанотрубки--диселенид ниобия--межатомное взаимодействие Аннотация: Atomic models of achiral NbSe2 nanotubes are suggested. Band structure calculations have been performed to investigate the electronic structure and determine the parameters of interatomic interactions. The distribution of the density of states and pair bond occupancies of NbSe2 nanotubes are analyzed in relation to the type of the atomic configuration and the tube diameter; the results are compared with the band structure of the 2������-NbSe2 crystal. Calculations have been carried out on hypothetical “superstoichiometric” nanotubes with a formal composition Nb1.25Se2 as possible quasi-one-dimensional nanoforms of autointercalated niobium diselenide Доп.точки доступа: Enyashin, A. N.; Ivanovskaya, V. V.; Shein, I. R.; Makurin, Yu. N.; Medvedeva, N. I.; Медведева Надежда Ивановна; Sofronov, A. A.; Ivanovskii, A.I.