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Title: Rigorous characterization of oxygen vacancies in ionic oxides
Author: Mori-Sánchez, P.
Recio, J. M.
Silvi, B.
Sousa Romero, Carmen
Martín Pendás, A.
Luaña, Víctor
Illas i Riera, Francesc
Keywords: Estructura atòmica
Estructura molecular
Òxids metàl·lics
Química de superfícies
Atomic structure
Molecular structure
Metallic oxides
Surface chemistry
Issue Date: 2002
Publisher: The American Physical Society
Abstract: Charged and neutral oxygen vacancies in the bulk and on perfect and defective surfaces of MgO are characterized as quantum-mechanical subsystems chemically bonded to the host lattice and containing most of the charge left by the removed oxygens. Attractors of the electron density appear inside the vacancy, a necessary condition for the existence of a subsystem according to the atoms in molecules theory. The analysis of the electron localization function also shows attractors at the vacancy sites, which are associated to a localization basin shared with the valence domain of the nearest oxygens. This polyatomic superanion exhibits chemical trends guided by the formal charge and the coordination of the vacancy. The topological approach is shown to be essential to understand and predict the nature and chemical reactivity of these objects. There is not a vacancy but a coreless pseudoanion that behaves as an activated host oxygen.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 2002, vol. 66, núm. 7, p. 075103-1-075103-6
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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