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Type: Journal article
Title: BFW: A density functional for transition metal clusters
Author: Addicoat, M.
Buntine, M.
Metha, G.
Gilbert, A.
Gill, P.
Citation: Journal of Physical Chemistry A, 2007; 111(13):2625-2628
Publisher: Amer Chemical Soc
Issue Date: 2007
ISSN: 1089-5639
Statement of
Matthew A. Addicoat, Mark A. Buntine, and Gregory F. Metha, Andrew T. B. Gilbert and Peter M. W. Gill
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.
Description: Copyright © 2007 American Chemical Society
RMID: 0020070449
DOI: 10.1021/jp067752l
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Appears in Collections:Chemistry publications
Environment Institute publications

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