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Article

BFW: A Density Functional for Transition Metal Clusters

Matthew A. Addicoat, Mark A. Buntine, and Gregory F. Metha*

Department of Chemistry, University of Adelaide, Adelaide, SA 5005, Australia

Andrew T. B. Gilbert and Peter M. W. Gill*

Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia

J. Phys. Chem. A, 2007, 111 (13), pp 2625–2628

DOI: 10.1021/jp067752l

Publication Date (Web): March 14, 2007

Corresponding authors. (G.F.M) E-mail: greg.metha@adelaide.edu.au. Telephone: +61 8 8303 5943. Fax: +61 8 8303 4358. (P.M.W.G.) peter.gill@anu.edu.au. Telephone: +61 2 6125 4258. Fax: +61 2 6125 0750.

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.

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