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B3LYP calculations ...
B3LYP calculations of cerium oxides
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- Kullgren, Jolla (author)
- Uppsala universitet,Strukturkemi
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- Castleton, Christopher W.M, 1969- (author)
- Nottingham Trent Univ, Sch Sci & Technol, Nottingham NG11 8NS, England
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- Müller, Carsten (author)
- Uppsala universitet,Strukturkemi
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- Ramo, David Muñoz (author)
- London Ctr Nanotechnol, London WC1E 6BT, England
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- Hermansson, Kersti (author)
- Uppsala universitet,Strukturkemi
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(creator_code:org_t)
- American Institute of Physics, 2010
- 2010
- English.
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In: Journal of Chemical Physics. - : American Institute of Physics. - 0021-9606 .- 1089-7690. ; 132:5, s. 054110-
- Related links:
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http://irep.ntu.ac.u...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- In this paper we evaluate the performance of density functional theory with the B3LYP functional for calculations on ceria (CeO2) and cerium sesquioxide (Ce2O3). We demonstrate that B3LYP is able to describe CeO2 and Ce2O3 reasonably well. When compared to other functionals, B3LYP performs slightly better than the hybrid functional PBE0 for the electronic properties but slightly worse for the structural properties, although neither performs as well as LDA+U(U = 6 eV) or PBE+U(U = 5 eV). We also make an extensive comparison of atomic basis sets suitable for periodic calculations of these cerium oxides. Here we conclude that there is currently only one type of cerium basis set available in the literature that is able to give a reasonable description of the electronic structure of both CeO2 and Ce2O3. These basis sets are based on a 28 electron effective core potential (ECP) and 30 electrons are attributed to the valence space of cerium. Basis sets based on 46 electron ECPs fail for these materials
Subject headings
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
Keyword
- Inorganic chemistry
- Oorganisk kemi
- Chemistry with specialization in Inorganic Chemistry
- Kemi med inriktning mot oorganisk kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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