E 43 Electronic structure and chemical bonding in bismuth sesquioxide polymorphs / V. P. Zhukov, V. M. Zhukovskii, V. M. Zainullina, N. I. Medvedeva // Journal of Structural Chemistry. - 1999. - Vol. 40, № 6. - P831-837 : il. - Bibliogr. : p. 837 (23 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): 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 Полный текст |