Вид документа : Статья из журнала Шифр издания : 54/E 43 Автор(ы) : Sofronov A. A., Ivanovskaya V. V., Makurin Yu. N., Ivanovskii A. L. Заглавие : Electronic Properties and Chemical Bonds of 3d Atoms in Carbon Nanotubes and Metallocarbohedrenes Место публикации : Russian Journal of Coordination Chemistry. - 2002. - Vol. 28, № 9. - С. 618-629: il. Примечания : Bibliogr. : p. 628-629 (29 ref.) ISSN: 1070-3284 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): нанотрубки карбоновые--фуллерены--карбид титана Аннотация: The electronic states of 3d atoms (M = Ti, Cr, Fe, and Cu) intercalated into the bulk of carbon nanotubes (NT) or replacing the titanium atom in carbohedrene Ti8C12 are studied by the ab initio self-consistent discrete variation method. The electronic state, charge distributions, and parameters of interatomic interactions are analyzed in nanotubular composites M@NT depending on the NT structure ((9.0) or (4.4)) and position of the M atom (at the end or in the center of the NT) and depending on the cluster symmetry (Th or Td) and positions of M atoms in the metal–carbon cage for “substituted” metcars Ti7MC12. Possible changes in some physicochemical properties of the nanotubes and metallocarbohedrenes with the indicated 3d atoms are discussed Доп.точки доступа: Sofronov, A. A.; Ivanovskaya, V. V.; Makurin, Yu. N.; Ivanovskii, A. L.; Ивановский Александр Леонидович