Quantum-chemical features of Ln-O interatomic interactions in LnNb (x) O (y) (Ln=La, Ce, Pr, Nd, Pm, Sm, Eu) systems / Yurieva E. I.,Reznitskikh O. G.,Bamburov V. G. // PHYSICS OF THE SOLID STATE. - 2010. - V. 52, l. 2. - P. 230-236.

ISSN/EISSN:

1063-7834 / нет данных

Type:

Article

Abstract:

Properties of the lanthanide-oxygen bonds in lanthanide niobates LnNb(7)O(12)(Ln=La, Ce, Pr, Nd, Pm, Sm, Eu) have been studied using the ab initio cluster X (alpha) discrete variational method with two different basis sets of molecular orbitals. It has been found that the structural instability of lanthanides LnNb(7)O(12) (Ln=Nd, Sm) observed in experiments is due to the combined effect of decrease in the stability of {[}LnO(8)] 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.

Author keywords:

ELECTRON-ENERGY-LOSS; LANTHANUM; SPECTROSCOPY; PRESSURE; OXIDES; ATOMS

DOI:

10.1134/S1063783410020022

Web of Science ID:

ISI:000275417000002

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	FEB
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
Keywords-Plus	ELECTRON-ENERGY-LOSS; LANTHANUM; SPECTROSCOPY; PRESSURE; OXIDES; ATOMS
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	yuryeva@ihim.uran.ru
ResearcherID-Numbers	Bamburov, Vitaliy/J-3241-2017
ORCID-Numbers	Reznitskikh, Olga/0000-0002-8036-890X
Number-of-Cited-References	19
Usage-Count-Since-2013	6
Journal-ISO	Phys. Solid State
Doc-Delivery-Number	567BJ