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Computer simulation of the surface structures of WO3

Abstract:

Surface energies have been calculated for the {110}, {111} and five reconstructions of the {001} surface of idealised cubic tungsten oxide (WO3). This gave surface energies of 1.58 J m-2 for the perfect {110} surface, 4.89 J m-2 for the most stable oxygen terminated {111} surface and 1.39 J m-2 for the most stable (√2 × √2)R45° reconstruction of the {001} surface. The latter has been observed experimentally using scanning tunnelling microscopy on the monoclinic phase of WO3. More complex reco...

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Publication status:
Published

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Publisher copy:
10.1039/ft9969202049

Authors


Oliver, PM More by this author
Parker, SC More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Journal:
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
Volume:
92
Issue:
12
Pages:
2049-2056
Publication date:
1996-06-21
DOI:
EISSN:
1364-5455
ISSN:
0956-5000
URN:
uuid:df64cb10-43ea-4fa9-bc12-5ee38312f159
Source identifiers:
45242
Local pid:
pubs:45242

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