Theoretical study of the interaction of molecular oxygen with copper clusters
| Author | dc.contributor.author | Florez, Elizabeth | |
| Author | dc.contributor.author | Tiznado, William | |
| Author | dc.contributor.author | Mondragón, Fanor | |
| Author | dc.contributor.author | Fuentealba Rosas, Patricio | |
| Admission date | dc.date.accessioned | 2018-12-20T14:11:10Z | |
| Available date | dc.date.available | 2018-12-20T14:11:10Z | |
| Publication date | dc.date.issued | 2005 | |
| Cita de ítem | dc.identifier.citation | Journal of Physical Chemistry A, Volumen 109, Issue 34, 2018, Pages 7815-7821 | |
| Identifier | dc.identifier.issn | 10895639 | |
| Identifier | dc.identifier.other | 10.1021/jp052245+ | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/154488 | |
| Abstract | dc.description.abstract | A new method based on frontier orbital theory has been used to investigate the binding site of molecular oxygen to neutral and anion copper clusters. It has been shown that one can make useful predictions of the binding sites based on the knowledge of the donor local reactivity of the cluster using the condensed Fukui function, fFf. In this way, it was found that Cu 3, Cu5, and Cu5- have the highest reactivity toward molecular oxygen. © 2005 American Chemical Society. | |
| Lenguage | dc.language.iso | en | |
| Type of license | dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
| Link to License | dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
| Source | dc.source | Journal of Physical Chemistry A | |
| Keywords | dc.subject | Physical and Theoretical Chemistry | |
| Título | dc.title | Theoretical study of the interaction of molecular oxygen with copper clusters | |
| Document type | dc.type | Artículo de revista | |
| Cataloguer | uchile.catalogador | SCOPUS | |
| Indexation | uchile.index | Artículo de publicación SCOPUS | |
| uchile.cosecha | uchile.cosecha | SI |
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