Molecular structure and bonding of copper cluster monocarbonyls CunCO (n=1-9)

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dc.contributor.authorPoater, A
dc.contributor.authorDuran, M
dc.contributor.authorJaque, P
dc.contributor.authorToro Labbe, A
dc.contributor.authorSola, M
dc.date.accessioned2024-01-10T13:50:43Z
dc.date.available2024-01-10T13:50:43Z
dc.date.issued2006
dc.description.abstractIn this work we analyze CO binding on small neutral copper clusters, Cu-n (n = 1-9). Molecular structures and reactivity descriptors of copper clusters are computed and discussed. The results show that the condensed Fukui functions and the frontier molecular orbital theory are useful tools to predict the selectivity of CO adsorption on these small clusters. To get further insight into the CO binding to copper clusters, an energy decomposition analysis of the CO binding energy is performed. The CS symmetry of the formed CunCO clusters (n = 1-8) allows the separation between the orbital interaction terms corresponding to donation and back-donation. It is found that, energetically, the donation is twice as important as back-donation.
dc.fechaingreso.objetodigital2024-04-23
dc.format.extent11 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1021/jp054690a
dc.identifier.eissn1520-5207
dc.identifier.issn1520-6106
dc.identifier.pubmedidMEDLINE:16570950
dc.identifier.urihttps://doi.org/10.1021/jp054690a
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/79550
dc.identifier.wosidWOS:000236523100018
dc.information.autorucQuímica;Toro-Labbé A;S/I;99827
dc.issue.numero13
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final6536
dc.pagina.inicio6526
dc.publisherAMER CHEMICAL SOC
dc.revistaJOURNAL OF PHYSICAL CHEMISTRY B
dc.rightsacceso restringido
dc.subjectDENSITY-FUNCTIONAL THEORY
dc.subjectCOLLISION-INDUCED DISSOCIATION
dc.subjectELECTRONIC SHELL STRUCTURE
dc.subjectLOWEST ENERGY-STATES
dc.subjectFUKUI FUNCTION
dc.subjectIONIZATION-POTENTIALS
dc.subjectBINDING-ENERGIES
dc.subjectSELF-CONSISTENT
dc.subjectEXCHANGE-ENERGY
dc.subjectLOCAL HARDNESS
dc.titleMolecular structure and bonding of copper cluster monocarbonyls CunCO (n=1-9)
dc.typeartículo
dc.volumen110
sipa.codpersvinculados99827
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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