Dresden 2011 – scientific programme
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O: Fachverband Oberflächenphysik
O 6: Semiconductor substrates: Adsorption
O 6.7: Talk
Monday, March 14, 2011, 12:45–13:00, WIL B122
Hydrogen Adsorption on polar ZnO(0001)-Zn - extending equilibrium surface phase diagrams to kinetically stabilised structures — •Mira Todorova1, Markus Valtiner2, 3, and Jörg Neugebauer1 — 1Dept. for Computational Materials Design, Max-Planck-Insitut für Eisenforschung GmbH, Düsseldorf — 2Dept. for Interface Chemistry and Surface Engineering, Max-Planck-Insitut für Eisenforschung GmbH, Düsseldorf — 3Dept. for Chemical Engineering, University of California, Santa Barbara, CA 93106-5080, USA
Hydrogen adsorption on the Zn-terminated polar ZnO(0001) surface is studied by a combination of density-functional theory calculations and atomistic thermodynamics. Going beyond the thermodynamic limit and constructing meta-stable phase diagrams we extend the concept of equilibrium surface phase diagrams to include kinetically stabilised surface reconstructions. Using this approach we were able to identify new and hitherto not reported structures that become stable under non-equilibrium extreme H-rich conditions. Experimental situations that realise such conditions will be discussed.
M. Valtiner, M. Todorova, and J. Neugebauer, Phys. Rev. B 82, 165418 (2010).