Вид документа : Статья из журнала Шифр издания : 54/I-98 Автор(ы) : Ivanovskaya V. V., Kohler C., Seifert G. Заглавие : 3d metal nanowires and clusters inside carbon nanotubes: Structural, electronic, and magnetic properties Место публикации : Physical Review B: Condensed Matter and Materials Physics. - 2007. - Vol. 75, № 7. - С. 075410/1-075410/7 Примечания : Библиогр. : с. 075410/7 (42 назв.) ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): карбоновые нанотрубки--магнитные свойства Аннотация: The structure and the properties of the quasi-one-dimensional composites, i.e., carbon nanotubes filled with nanowires or clusters of 3d metals (M=Ti, Fe, and Zn), have been studied in the framework of the density functional-based tight binding method. We show that the accommodation of nanosized metal species inside carbon nanotubes (CNTs) may lead to essential changes of the structural, magnetic, and electronic properties ofthe CNTs and the metal species. Especially, we examined the effect of interactions between iron and carbonatoms on the electronic and magnetic properties of the Fen@CNT composites by comparing with freestandingFe wires and clusters. Our calculations support the increasing of the magnetic moments for both wires as well as clusters encapsulated in CNTs in comparison with bulk bcc Fe and show a strong dependence of magnetic moments on the thickness of the wires and on the size of clusters Держатели документа: Центральная научная библиотека УрО РАН Доп.точки доступа: Kohler, C.; Seifert, G.