Вид документа : Статья из журнала Шифр издания : 54/Y 95 Автор(ы) : Yurieva E. I., Reznitskikh O. G., Bamburov V. G. Заглавие : Quantum Chemical Features of Ln–O Interatomic Interactions in LnNbxOy (Ln = La, Ce, Pr, Nd, Pm, Sm, Eu) Systems Место публикации : Physics of the Solid State. - 2010. - vol. 52, № 2. - С. 230-236: il. Примечания : Bibliogr. : p. 235-236 (19 ref.) ISSN: 1063-7834 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): ниобаты лантанидов--комплексные оксиды Аннотация: Properties of the lanthanide–oxygen bonds in lanthanide niobates LnNb7O12 (Ln = La, Ce, Pr, Nd, Pm, Sm, Eu) have been studied using the ab initio cluster Xα discrete variational method with two different basis sets of molecular orbitals. It has been found that the structural instability of lanthanides LnNb7O12 (Ln = Nd, Sm) observed in experiments is due to the combined effect of decrease in the stability of [LnO8]13–cluster and increase in quantum mechanical Ln–O repulsion when the minimum near neodymium (in the first model of the basis set of molecular orbitals) or praseodymium (in the second model of the basis set of molecular orbitals) atoms is passed Доп.точки доступа: Reznitskikh, O. G.; Bamburov, V. G.; Бамбуров Виталий Григорьевич; Юрьева Эльмира Ибрагимовна