title: Partial dissociation of water on Fe3O4(001): adsorbate induced charge and orbital order.
abstract: The interaction of water with Fe3O4(001) is studied by density functional theory calculations including an on-site Coulomb term. For isolated molecules, dissociative adsorption is strongly promoted at surface defect sites, while at higher coverages a hydrogen-bonded network forms with alternating molecular and dissociated species. This mixed adsorption mode and a suppression of the (square root of 2 x square root of 2)R45 degrees reconstruction are confirmed by a quantitative low energy electron diffraction analysis. Adsorbate induced electron transfer processes add a new dimension towards understanding the catalytic activity of magnetite(001).
authors.affiliation: Department of Earth and Environmental Sciences, University of Munich, Theresienstr. 41, 80333 Munich, Germany.
authors.forename: Narasimham
authors.initials: N
authors.lastname: Mulakaluri
authors.forename: Rossitza
authors.initials: R
authors.lastname: Pentcheva
authors.forename: Maria
authors.initials: M
authors.lastname: Wieland
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Moritz
authors.forename: Matthias
authors.initials: M
authors.lastname: Scheffler