Центральная Научная Библиотека УрО РАН

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   X 82


    XPS study of the Ln 5p,4f-electronic states of lanthanides in Ln2O3 / Yu. A. Teterin, A. Yu. Teterin, I. O. Utkin, M. V. Ryzhkov // Journal of Electron Spectroscopy and Related Phenomena. - 2004. - Vol. 137-140. - P. 601-605 : il. - Bibliogr. : p. 605 (11 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЛАНТАНИДЫ -- СПЕКТРОСКОПИЯ РЕНТГЕНОФОТОЭЛЕКТРОННАЯ
Аннотация: The present work analyses the fine structure of the low binding energy (Eb, 0–50 eV) X-ray photoelectron spectra XPS of lanthanide (La through Lu excepted for Pm) oxides, and compares it with the non-relativistic X alfa-discrete variation calculation results for the clusters reflecting the close environment of lanthanides in oxides. The obtained results show that the Ln 4fn-electrons of lanthanides in oxides by their spectral parameters have much in common with the M 3d-electrons in oxides of the 3d-transition metals. According to these data, the Ln 4f shell of lanthanides is rather outer and can participate in the formation of molecular orbitals in compounds. The XPS data at least do not contradict the theoretical suggestion about the significant participation of the Ln 4f-electrons in formation of the molecular orbitals in the studied materials. The spectra in the Ln 5p–O 2s binding energy region of the studied lanthanide oxides were found to exhibit the complicated structure instead of separated peaks due to the electrons of the Ln 5p3/2,5/2 and O 2s atomic shells. Taking into account the energy differences between the inner (Ln 3d) and outer (Ln 5p) electronic shells for some metallic lanthanides and their oxides, the Ln 5p atomic shells were shown to participate in the formation of the inner valence molecular orbitals (IVMO). That agrees qualitatively with the calculation results

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   Y 95

    Yurieva, E. I.
    Quantum Chemical Features of Ln–O Interatomic Interactions in LnNbxOy (Ln = La, Ce, Pr, Nd, Pm, Sm, Eu) Systems / E. I. Yurieva, O. G. Reznitskikh, V. G. Bamburov // Physics of the Solid State. - 2010. - vol. 52, № 2. - P230-236 : il. - Bibliogr. : p. 235-236 (19 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
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

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