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...
| Authors: | ; ; ; ; ; ; |
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| 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 |
| _version_ | 1878739832350441473 |
|---|---|
| author | Mori-Sánchez, P. |
| 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 |
| author_browse | Illas i Riera, Francesc Luaña, Víctor Martín Pendás, A. Mori-Sánchez, P. Recio, J. M. Silvi, B. Sousa Romero, Carmen |
| 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 |
| collection | Recercat. Dipósit de la Recerca de Catalunya |
| 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. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | ES_c8ccc8bfbcdb0c5fb13aad71bbf398b3 |
| institution | 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) |
| network_acronym_str | ES |
| network_name_str | España |
| oai_identifier_str | oai:recercat.cat:2445/10802 |
| publishDate | 2002 |
| publishDateSort | 2002 |
| publisher | The American Physical Society |
| publisherStr | The American Physical Society |
| reponame_str | Recercat. Dipósit de la Recerca de Catalunya |
| spelling | Rigorous characterization of oxygen vacancies in ionic oxides Mori-Sánchez, P. Recio, J. M. Silvi, B. Sousa Romero, Carmen Martín Pendás, A. Luaña, Víctor Illas i Riera, Francesc Estructura atòmica Estructura molecular Òxids metàl·lics Química de superfícies Atomic structure Molecular structure Metallic oxides Surface chemistry 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. The American Physical Society https://hdl.handle.net/2445/10802 |
| 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 |
| status_str | publishedVersion |
| title | 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_short | Rigorous characterization of oxygen vacancies in ionic oxides |
| title_sort | Rigorous characterization of oxygen vacancies in ionic oxides |
| topic | Estructura atòmica Estructura molecular Òxids metàl·lics Química de superfícies Atomic structure Molecular structure Metallic oxides Surface chemistry |
| topic_facet | Estructura atòmica Estructura molecular Òxids metàl·lics Química de superfícies Atomic structure Molecular structure Metallic oxides Surface chemistry |
| url | https://hdl.handle.net/2445/10802 |