The interaction of oxygen with small gold clusters

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dc.contributor.authorVarganov, Sergey A.
dc.contributor.authorOlson, Ryan M.
dc.contributor.authorGordon, Mark S.
dc.contributor.authorMetiu, Horia
dc.date.accessioned2015-11-24T05:15:39Z
dc.date.available2015-11-24T05:15:39Z
dc.date.issued2003-08-01
dc.description.abstractPresented in this work are the results of a quantum chemical study of oxygen adsorption on small Aun and Au−n (n=2,3) clusters. Density functional theory(DFT), second order perturbation theory (MP2), and singles and doubles coupled clustertheory with perturbative triples [CCSD(T)] methods have been used to determine the geometry and the binding energy of oxygen to Aun. The multireference character of the wave functions has been studied using the complete active space self-consistent field method. There is considerable disagreement between the oxygen binding energies provided by CCSD(T) calculations and those obtained with DFT. The disagreement is often qualitative, with DFT predicting strong bonds where CCSD(T) predicts no bonds or structures that are bonded but have energies that exceed those of the separated components. The CCSD(T) results are consistent with experimental measurements, while DFT calculations show, at best, a qualitative agreement. Finally, the lack of a regular pattern in the size and the sign of the errors [as compared to CCSD(T)] is a disappointing feature of the DFT results for the present system: it is not possible to give a simple rule for correcting the DFT predictions (e.g., a useful rule would be that DFT predicts stronger binding of O2 by about 0.3 eV). It is likely that the errors in DFT appear not because of gold, but because oxygen binding to a metal cluster is a particularly difficult problem.en_AU
dc.description.sponsorshipThis work was supported by AFOSR through a DURINT grant.en_AU
dc.identifier.issn0021-9606en_AU
dc.identifier.urihttp://hdl.handle.net/1885/16663
dc.publisherAmerican Institute of Physics (AIP)en_AU
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 24/11/15). Copyright 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.1587115en_AU
dc.sourceThe Journal of Chemical Physicsen_AU
dc.titleThe interaction of oxygen with small gold clustersen_AU
dc.typeJournal articleen_AU
local.bibliographicCitation.issue5en_AU
local.bibliographicCitation.lastpage2537en_AU
local.bibliographicCitation.startpage2531en_AU
local.contributor.affiliationVarganov, Sergey, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National Universityen_AU
local.contributor.affiliationOlson, Ryan, Iowa State University, United States of Americaen_AU
local.contributor.affiliationGordon, Mark S, Iowa State University, United States of Americaen_AU
local.contributor.affiliationMetiu, Horia, University of California, United States of Americaen_AU
local.contributor.authoruidu4300087en_AU
local.description.notesImported from ARIESen_AU
local.identifier.absfor030701en_AU
local.identifier.ariespublicationu4217927xPUB112en_AU
local.identifier.citationvolume119en_AU
local.identifier.doi10.1063/1.1587115en_AU
local.identifier.uidSubmittedByu3488905en_AU
local.publisher.urlhttps://www.aip.org/en_AU
local.type.statusPublished Versionen_AU

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