The electronic structure of the LrO8 cluster

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Abstract

Relativistic discrete variation calculations of the electronic structure and the X-ray photoelectron spectrum of the valence electrons of the LrO8 were done. This cluster reflects the lattice fragment of lawrencium dioxides. A MO scheme of the valence molecular orbitals in the binding energy range 0 to ~50 eV was built. The Lr6d, 5f and O2p atomic orbitals were found to participate in the outer valence molecular orbitals (OVMO) formation, the Lr6p3/2 and O2s — АО atomic orbitals were found to participate in the inner valence molecular orbitals (IVMO) formation. The MO scheme allows understanding the chemical bond nature and the valence XPS spectrum in the LrO8 cluster. The relative contribution of the OVMO and IVMO electrons to the chemical bond covalence component was evaluated. A comparison with the valence XPS spectra of AnO2 of other actinides was done.

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About the authors

Yu. A. Teterin

M.V. Lomonosov Moscow State University; NRC “Kurchatov Institute”

Email: antonxray@yandex.ru
Russian Federation, Moscow, 119991; Moscow, 123182

M. V. Ryzhkov

Institute of Solid State Chemistry of Ural Dept. of RAS

Email: antonxray@yandex.ru
Russian Federation, Ekaterinburg, 620041

A. E. Putkov

NRC “Kurchatov Institute”

Email: antonxray@yandex.ru
Russian Federation, Moscow, 123182

K. I. Maslakov

M.V. Lomonosov Moscow State University

Email: antonxray@yandex.ru
Russian Federation, Moscow, 119991

A. Yu. Teterin

NRC “Kurchatov Institute”

Author for correspondence.
Email: antonxray@yandex.ru
Russian Federation, Moscow, 123182

K. E. Ivanov

NRC “Kurchatov Institute”

Email: antonxray@yandex.ru
Russian Federation, Moscow, 123182

S. N. Kalmykov

M.V. Lomonosov Moscow State University

Email: antonxray@yandex.ru
Russian Federation, Moscow, 119991

V. G. Petrov

M.V. Lomonosov Moscow State University

Email: antonxray@yandex.ru
Russian Federation, Moscow, 119991

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2. Fig. 1. Histogram of the theoretical XPS spectrum (XRD) of valence electrons of the LrO8 cluster: the contribution of Lr5f electrons to the intensity is marked in black, and the contribution of Lr6p electrons to the intensity is marked with dashes.

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3. Fig. 2. MO scheme of the LrO8 cluster, constructed taking into account theoretical data. The chemical shift of the levels during the formation of a cluster from individual atoms is not shown. Arrows indicate some differences in the energy levels. The energy scale is not maintained.

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