BFW: A density functional for transition metal clusters
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 pr...
| Main Authors: | , , , , |
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| Format: | Journal Article |
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American Chemical Society
2007
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| Online Access: | http://hdl.handle.net/20.500.11937/13417 |
| _version_ | 1848748342053437440 |
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| author | Addicoat, M. Buntine, Mark Metha, G. Gilbert, A. Gill, P. |
| author_facet | Addicoat, M. Buntine, Mark Metha, G. Gilbert, A. Gill, P. |
| author_sort | Addicoat, M. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| 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 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. |
| first_indexed | 2025-11-14T07:03:31Z |
| format | Journal Article |
| id | curtin-20.500.11937-13417 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:03:31Z |
| publishDate | 2007 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-134172018-03-29T09:05:57Z BFW: A density functional for transition metal clusters Addicoat, M. Buntine, Mark Metha, G. Gilbert, A. Gill, P. EXCHANGE APPROXIMATION SPECTROSCOPY MOLECULES CHEMISTRY CO NIOBIUM SURFACES PSEUDOPOTENTIALS CORRELATION-ENERGY 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. 2007 Journal Article http://hdl.handle.net/20.500.11937/13417 10.1021/jp067752l American Chemical Society restricted |
| spellingShingle | EXCHANGE APPROXIMATION SPECTROSCOPY MOLECULES CHEMISTRY CO NIOBIUM SURFACES PSEUDOPOTENTIALS CORRELATION-ENERGY Addicoat, M. Buntine, Mark Metha, G. Gilbert, A. Gill, P. BFW: A density functional for transition metal clusters |
| title | BFW: A density functional for transition metal clusters |
| title_full | BFW: A density functional for transition metal clusters |
| title_fullStr | BFW: A density functional for transition metal clusters |
| title_full_unstemmed | BFW: A density functional for transition metal clusters |
| title_short | BFW: A density functional for transition metal clusters |
| title_sort | bfw: a density functional for transition metal clusters |
| topic | EXCHANGE APPROXIMATION SPECTROSCOPY MOLECULES CHEMISTRY CO NIOBIUM SURFACES PSEUDOPOTENTIALS CORRELATION-ENERGY |
| url | http://hdl.handle.net/20.500.11937/13417 |