dc.contributor.author | Fernandez-Cata, G | |
dc.contributor.author | Alvarez, LJ | |
dc.contributor.author | Dovesi, R | |
dc.contributor.author | Zicovich-Wilson, CM | |
dc.date.accessioned | 2011-01-22T10:26:33Z | |
dc.date.available | 2011-01-22T10:26:33Z | |
dc.date.issued | 2004 | |
dc.identifier.issn | 1520-6106 | |
dc.identifier.uri | http://hdl.handle.net/11154/1472 | |
dc.description.abstract | The behavior of surface undercoordinated Al3+ cations as electron acceptors is investigated by means of periodic ab initio calculations. The (0001) surfaces of alpha-Al2O3 and AlN(w) were chosen as representative of the different Al coordination types. The electronic structure was analyzed through the valence localized Wannier functions that allow a straightforward description of the electron pairs in terms of chemical concepts. The relevance of the electron back-donation toward surface Al3+ cations in the reconstruction of the surfaces is discussed, and evidence was found that some pi-bond character is displayed by the surface Al-X bonds after relaxation. This explains the tendency to form surface Al-X planar layers in this kind of system. | en_US |
dc.language.iso | en | en_US |
dc.title | Periodic ab initio study of the electronic structure of alpha-Al2O3 and AIN(w) surfaces based on localized Wannier functions | en_US |
dc.type | Article | en_US |
dc.identifier.idprometeo | 1626 | |
dc.identifier.doi | 10.1021/jp0371736 | |
dc.source.novolpages | 108(22):7316-7322 | |
dc.subject.wos | Chemistry, Physical | |
dc.description.index | WoS: SCI, SSCI o AHCI | |
dc.relation.journal | Journal of Physical Chemistry B |
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