BFW: A density functional for transition metal clusters

Matthew A. Addicoat; Mark A. Buntine; Gregory F. Metha; Andrew T.B. Gilbert; Peter M.W. Gill

doi:10.1021/jp067752l

BFW: A density functional for transition metal clusters

Matthew A. Addicoat, Mark A. Buntine, Gregory F. Metha^*, Andrew T.B. Gilbert, Peter M.W. Gill

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

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.

Original language	English
Pages (from-to)	2625-2628
Number of pages	4
Journal	Journal of Physical Chemistry A
Volume	111
Issue number	13
DOIs	https://doi.org/10.1021/jp067752l
Publication status	Published - 5 Apr 2007

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title = "BFW: A density functional for transition metal clusters",

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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T2 - A density functional for transition metal clusters

AU - Addicoat, Matthew A.

AU - Buntine, Mark A.

AU - Metha, Gregory F.

AU - Gilbert, Andrew T.B.

AU - Gill, Peter M.W.

PY - 2007/4/5

Y1 - 2007/4/5

N2 - 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.

AB - 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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U2 - 10.1021/jp067752l

DO - 10.1021/jp067752l

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

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BFW: A density functional for transition metal clusters

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