Rigorous characterization of oxygen vacancies in ionic oxides

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 v...

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Authors: Mori-Sánchez, P., Recio, J. M., Silvi, B., Sousa Romero, Carmen, Martín Pendás, A., Luaña, Víctor, Illas i Riera, Francesc
Format: article
Status:Published version
Publication Date:2002
Country:España
Institution:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repository:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/10802
Online Access:https://hdl.handle.net/2445/10802
Access Level:Open access
Keyword:Estructura atòmica
Estructura molecular
Òxids metàl·lics
Química de superfícies
Atomic structure
Molecular structure
Metallic oxides
Surface chemistry
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spelling Rigorous characterization of oxygen vacancies in ionic oxidesMori-Sánchez, P.Recio, J. M.Silvi, B.Sousa Romero, CarmenMartín Pendás, A.Luaña, VíctorIllas i Riera, FrancescEstructura atòmicaEstructura molecularÒxids metàl·licsQuímica de superfíciesAtomic structureMolecular structureMetallic oxidesSurface chemistryCharged 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.The American Physical Society201020102002info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion6 p.application/pdfhttps://hdl.handle.net/2445/10802Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.66.075103Physical Review B, 2002, vol. 66, núm. 7, p. 075103-1-075103-6http://dx.doi.org/10.1103/PhysRevB.66.075103(c) The American Physical Society, 2002info:eu-repo/semantics/openAccessoai:recercat.cat:2445/108022026-05-29T05:05:01Z
dc.title.none.fl_str_mv Rigorous characterization of oxygen vacancies in ionic oxides
title Rigorous characterization of oxygen vacancies in ionic oxides
spellingShingle Rigorous characterization of oxygen vacancies in ionic oxides
Mori-Sánchez, P.
Estructura atòmica
Estructura molecular
Òxids metàl·lics
Química de superfícies
Atomic structure
Molecular structure
Metallic oxides
Surface chemistry
title_short Rigorous characterization of oxygen vacancies in ionic oxides
title_full Rigorous characterization of oxygen vacancies in ionic oxides
title_fullStr Rigorous characterization of oxygen vacancies in ionic oxides
title_full_unstemmed Rigorous characterization of oxygen vacancies in ionic oxides
title_sort Rigorous characterization of oxygen vacancies in ionic oxides
dc.creator.none.fl_str_mv Mori-Sánchez, P.
Recio, J. M.
Silvi, B.
Sousa Romero, Carmen
Martín Pendás, A.
Luaña, Víctor
Illas i Riera, Francesc
author Mori-Sánchez, P.
author_facet Mori-Sánchez, P.
Recio, J. M.
Silvi, B.
Sousa Romero, Carmen
Martín Pendás, A.
Luaña, Víctor
Illas i Riera, Francesc
author_role author
author2 Recio, J. M.
Silvi, B.
Sousa Romero, Carmen
Martín Pendás, A.
Luaña, Víctor
Illas i Riera, Francesc
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Estructura atòmica
Estructura molecular
Òxids metàl·lics
Química de superfícies
Atomic structure
Molecular structure
Metallic oxides
Surface chemistry
topic Estructura atòmica
Estructura molecular
Òxids metàl·lics
Química de superfícies
Atomic structure
Molecular structure
Metallic oxides
Surface chemistry
description 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.
publishDate 2002
dc.date.none.fl_str_mv 2002
2010
2010
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/10802
url https://hdl.handle.net/2445/10802
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.66.075103
Physical Review B, 2002, vol. 66, núm. 7, p. 075103-1-075103-6
http://dx.doi.org/10.1103/PhysRevB.66.075103
dc.rights.none.fl_str_mv (c) The American Physical Society, 2002
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) The American Physical Society, 2002
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 6 p.
application/pdf
dc.publisher.none.fl_str_mv The American Physical Society
publisher.none.fl_str_mv The American Physical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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