Jump to main content
Jump to site search

Issue 13, 2006
Previous Article Next Article

Water adsorption on ZnO(10[1 with combining macron]0): from single molecules to partially dissociated monolayers

Author affiliations

Abstract

Static and dynamic density functional calculations have been used to study the structure and energetics of water adsorbed on the main cleavage plane of ZnO. In the single molecule limit we find that molecular adsorption is strongly preferred. The water binding energy increases for higher coverages due to an almost isotropic attractive water–water interaction which leads to clustering and formation of monolayer islands in the low water coverage regime. A thermodynamic analysis further shows that the full water monolayer is clearly the most stable phase until water starts to desorb. The water monolayer is even more stabilized by a partial dissociation of the water molecules, yielding as most stable configuration a (2 × 1) superstructure where every second water molecule is cleaved. The dissociation barrier for this process is very small which allows for an auto–dissociation of the water molecules even at low temperatures as observed experimentally. Finally we find that the energy cost involved to form [1[2 with combining macron]10]–oriented domain boundaries between (2 × 1) patches with different orientation is almost negligible which explains the abundance of such domain boundaries in STM images.

Graphical abstract: Water adsorption on ZnO(10 [[1 with combining macron]] 0): from single molecules to partially dissociated monolayers

Back to tab navigation

Publication details

The article was received on 03 Nov 2005, accepted on 22 Dec 2005 and first published on 18 Jan 2006


Article type: Paper
DOI: 10.1039/B515604A
Citation: Phys. Chem. Chem. Phys., 2006,8, 1513-1520
  •   Request permissions

    Water adsorption on ZnO(10[1 with combining macron]0): from single molecules to partially dissociated monolayers

    B. Meyer, H. Rabaa and D. Marx, Phys. Chem. Chem. Phys., 2006, 8, 1513
    DOI: 10.1039/B515604A

Search articles by author

Spotlight

Advertisements