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dc.contributor.authorAddicoat, M.
dc.contributor.authorBuntine, Mark
dc.contributor.authorMetha, G.
dc.contributor.authorGilbert, A.
dc.contributor.authorGill, P.
dc.date.accessioned2017-01-30T11:36:55Z
dc.date.available2017-01-30T11:36:55Z
dc.date.created2015-09-29T01:51:48Z
dc.date.issued2007
dc.identifier.citationAddicoat, M. and Buntine, M. and Metha, G. and Gilbert, A. and Gill, P. 2007. BFW: A density functional for transition metal clusters. Journal of Physical Chemistry A. 111 (13): pp. 2625-2628.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/13417
dc.identifier.doi10.1021/jp067752l
dc.description.abstract

Ionization potentials (IPs) or electron affinities (EAs) for transition metal clusters are an important property that can be used to identify and differentiate between clusters. Accurate calculation of these values is therefore vital. Previous attempts using a variety of DFT models have correctly predicted trends, but have relied on the use of scaling factors to compare to experimental IPs. In this paper, we introduce a new density functional (BFW) that is explicitly designed to yield accurate, absolute IPs for transition metal clusters. This paper presents the numerical results for a selection of transition metal clusters and their carbides, nitrides, and oxides for which experimental IPs are known. When tested on transition metal clusters, the BFW functional is found to be significantly more accurate than B3LYP and B3PW91.

dc.publisherAmerican Chemical Society
dc.subjectEXCHANGE
dc.subjectAPPROXIMATION
dc.subjectSPECTROSCOPY
dc.subjectMOLECULES
dc.subjectCHEMISTRY
dc.subjectCO
dc.subjectNIOBIUM
dc.subjectSURFACES
dc.subjectPSEUDOPOTENTIALS
dc.subjectCORRELATION-ENERGY
dc.titleBFW: A density functional for transition metal clusters
dc.typeJournal Article
dcterms.source.volume111
dcterms.source.number13
dcterms.source.startPage2625
dcterms.source.endPage2628
dcterms.source.issn10895639
dcterms.source.titleJournal of Physical Chemistry A
curtin.accessStatusFulltext not available


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