Вид документа : Статья из журнала Шифр издания : 54/E 43 Автор(ы) : Zhukov V. P., Zhukovskii V. M., Zainullina V. M., Medvedeva N. I. Заглавие : Electronic structure and chemical bonding in bismuth sesquioxide polymorphs Место публикации : Journal of Structural Chemistry. - 1999. - Vol. 40, № 6. - С. 831-837: il. Примечания : Bibliogr. : p. 837 (23 ref.) ISSN: 0022-4766 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): лмто метод--оксид висмута Аннотация: The electronic structure of the alfa-Bi203 . beta-Bi203 and gamma-Bi203 phases was investigated by the ab initio sell-consistent LMTO method in a tight bindbtg approximation attd by the sent iempbical Hiickel method. The total and partial densities of states and Mulliken overlap populations were obtained. The stability of bismuth oxide polymorphs is discussed based on the results of the total energy calculations for crystals. An analysis of chemical bonding shows that the Bi-O interaction plays the leading role. The Bi-Bi metallic bond is absent. Mechanisms of oxygen ion migration and possible stabilization of the structure of the supelionic conductor beta-Bi20 3 are discussed Доп.точки доступа: Zhukov, V. P.; Жуков Владлен Петрович; Zhukovskii, V. M.; Zainullina, V. M.; Medvedeva, N. I.; Медведева Надежда Ивановна