Z 62 Zhukov, V. P. Electronic structure and chemical bonding in the intergrowth phase of MNb406 (M = Ba, K) / V. P. Zhukov, V. G. Zubkov // Journal of Structural Chemistry. - 1993. - Vol. 34, № 5. - P706-713 : il. - Bibliogr. : p. 713 (15 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): МОНООКСИД НИОБИЯ -- КЛАСТЕРЫ Аннотация: Electronic structure and chemical bonding in the intergrowth phases of MNb406 (M = Ba, K) have been investigated by the band method in Hackel parameterization; the electronic structure was compared to that of niobium monoxide. Major changes in the electronic structure of MNb406 relative to NbO are the result of cleavage of chemical bonds between oxygens of the NbO 2 planes and niobiums of the NbzO layers, and also of a strong covalent bonding between niobiums of the NbxO planes and oxygens of the MO layers. The changed Mulliken overlap populations of chemical bonds in going from NbO to BaNb40 6 and KNb 4 06 correlate well with the changed interatomic distances. The computation of populations allows an explanation of the changed corrugation of the NbO 2 planes from BaNb406 tO KNb406 and the difficulties of synthesis of compounds where M is a trivalent metal Полный текст |