Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 243, Issue 8, Pages 1823-1834Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.200541412
Keywords
-
Categories
Ask authors/readers for more resources
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
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available