| Author | dc.contributor.author | Cárdenas Valencia, Carlos | es_CL |
| Author | dc.contributor.author | De Proft, Frank | es_CL |
| Author | dc.contributor.author | Chamorro, Eduardo | es_CL |
| Author | dc.contributor.author | Fuentealba Rosas, Patricio | |
| Author | dc.contributor.author | Geerlings, Paul | es_CL |
| Admission date | dc.date.accessioned | 2011-04-05T11:28:57Z | |
| Available date | dc.date.available | 2011-04-05T11:28:57Z | |
| Publication date | dc.date.issued | 2008-01-17 | |
| Cita de ítem | dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, Volume: 128, Issue: 3, Article Number: 034708, 2008 | en_US |
| Identifier | dc.identifier.issn | 0021-9606 | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/119142 | |
| Abstract | dc.description.abstract | The local softness of MgO, CaO, SrO, and BaO (100) surfaces has been studied using a model based
on the local density of states. In all the species, the local softness chemical reactivity of oxygen
atoms at the surface is enhanced as compared to the bulk. The results for the local and the global
softness are in agreement with the ionic pattern of the metal-oxygen bond of the series. | en_US |
| Patrocinador | dc.description.sponsorship | This work has been supported by Fondecyt (Chile),
Grant Nos. 1050294 and 1070378, and the Millenium
Nucleus for Applied Quantum Mechanics and Computational
Chemistry (Mideplan-Conicyt, Chile), Grant No. P02-004-F.
We also thank the Universidad Andres Bello (UNAB) by
support through UNAB-DI 21-06/R research grant. | en_US |
| Lenguage | dc.language.iso | en | en_US |
| Publisher | dc.publisher | AMER INST PHYSICS | en_US |
| Keywords | dc.subject | GENERALIZED GRADIENT APPROXIMATION | en_US |
| Título | dc.title | Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation of the local softness | en_US |
| Document type | dc.type | Artículo de revista | |
