Вид документа : Статья из журнала Шифр издания : 54/E 58 Автор(ы) : Enyashin A. N., Ivanovskii A. L. Заглавие : Atomic Structure and Electronic Properties of Nanopeapods: Isomers of Endohedral Dititanofullerenes Ti2@C80 in Carbon Nanotubes Место публикации : Russian Journal of Inorganic Chemistry. - 2006. - Vol. 51, № 9. - С. 1483-1492: il. Примечания : Bibliogr. : p. 1491-1492 (44 ref.) ISSN: 0036-0236 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): нанопиподы--дититанофуллерены--карбоновые нанотрубки Аннотация: The atomic structure, charge and electronic parameters, and energies of formation of new “hybrid” nanostructures–nanopeapods Ti2@C80@C-NTs, regular linear ensembles of seven isomers of endohedral dititanofullerenes Ti2@C80 encapsulated into a carbon zigzag (19.0) nanotube—have been calculated by the selfconsistent density functional tight-binding method (DFTB). The results are discussed in comparison to the “free” isomers of C80fullerenes andTi2 @C80 endofullerenes, as well as to all-carbon nanopeapods, i.e., C80 isomers inside a carbon nanotube (C80@C-NT). It is demonstrated that the type of Ti2@C80 isomer determines the energy effect of its encapsulation into the tube (exo- or endothermic), the orientational arrangement of endofullerenes in the tube, the charge states of the Ti2@C80 and tube atoms, and the electronic properties of nanopeapods (semiconducting or metallic) Доп.точки доступа: Ivanovskii, A. L.; Ивановский Александр Леонидович