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    BFW: A density functional for transition metal clusters

    Access Status
    Fulltext not available
    Authors
    Addicoat, M.
    Buntine, Mark
    Metha, G.
    Gilbert, A.
    Gill, P.
    Date
    2007
    Type
    Journal Article
    
    Metadata
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    Citation
    Addicoat, 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.
    Source Title
    Journal of Physical Chemistry A
    DOI
    10.1021/jp067752l
    ISSN
    10895639
    URI
    http://hdl.handle.net/20.500.11937/13417
    Collection
    • Curtin Research Publications
    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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