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Semiempirical calculations on WO3 and MxWO3 crystals (M=H, Li, Na)
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- Stashans, A (author)
- Uppsala universitet,Institutionen för kvantkemi
- Lunell, S (author)
- (creator_code:org_t)
- 1997
- 1997
- English.
- In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - 0020-7608. ; 63:3, s. 729-735
- Journal article (other academic/artistic)
Abstract
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- 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
Keyword
- intercalation; WO3; impurities; optical properties; tungsten oxide; CORUNDUM CRYSTALS; THIN-FILMS; CENTERS; STATES; OXIDE; PHOTOELECTROLYSIS; PARAMETRIZATION; INSERTION; CLUSTERS; MODELS
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- vet (subject category)
- art (subject category)
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