BFW: A Density Functional for Transition Metal Clusters
Date
2007
Authors
Addicoat, Matthew
Buntine, Mark
Metha, Gregory
Gilbert, Andrew
Gill, Peter
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Volume Title
Publisher
American Chemical Society
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
Keywords
Keywords: Carbides; Density functional theory; Electron affinity; Ionization potential; Numerical methods; Scaling factors; Transition metal clusters; Transition metals
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Source
Journal of Physical Chemistry A
Type
Journal article
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2037-12-31