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Semiempirical calculations on WO3 and MxWO3 crystals (M=H, Li, Na)
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1997 (English)In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 63, no 3, 729-735 p.Article in journal (Other scientific) Published
Abstract [en]

The monoclinic structure of tungsten trioxide WO3 has been studied by combining a modified intermediate neglect of differential overlap (INDO) method and the supercell model. The fitted semiempirical parameters describe very well the features of the band

Place, publisher, year, edition, pages
1997. Vol. 63, no 3, 729-735 p.
Keyword [en]
intercalation; WO3; impurities; optical properties; tungsten oxide; CORUNDUM CRYSTALS; THIN-FILMS; CENTERS; STATES; OXIDE; PHOTOELECTROLYSIS; PARAMETRIZATION; INSERTION; CLUSTERS; MODELS
Identifiers
URN: urn:nbn:se:uu:diva-41628OAI: oai:DiVA.org:uu-41628DiVA: diva2:69529
Note
Stashans A, UNIV UPPSALA, DEPT QUANTUM CHEM, BOX 518, S-75120 UPPSALA, SWEDEN.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-15

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