期刊
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
卷 243, 期 8, 页码 1823-1834出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.200541412
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The density functional LCAO calculations using DFT (PBE) and hybrid HF-DFT (B3LYP) functionals are presented for the electronic and structural properties of bare and hydroxylated low index surfaces of SnO2 crystal. The dissociative and associative water adsorption on (110) and (100) SnO2 surfaces is investigated. The role of geometrical and chemical-bonding factors in the relative stability of different adsorption structures is discussed. The comparison of plain DFT functionals with the B3LYP hybrid functional shows that, in contrast to former DFT plane-wave calculations (spontaneous dissociation), an associative adsorption of the water molecules becomes possible not only in the case of the (100) surface but also at the most stable (110) surface. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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