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BFW: A Density Functional for Transition Metal Clusters

Addicoat, Matthew; Buntine, Mark; Metha, Gregory; Gilbert, Andrew; Gill, Peter

Description

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...[Show more]

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
URI: http://hdl.handle.net/1885/20366
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp067752l

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