Regensburg 2013 – scientific programme
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O: Fachverband Oberflächenphysik
O 35: Poster Session I (Metal, semiconductor and oxide substrates: structure and adsorbates; Graphene)
O 35.56: Poster
Tuesday, March 12, 2013, 18:15–21:45, Poster B1
Interaction of N2 with the NaCl(100) surface: a combined LEED and DFT-D study — •Jochen Vogt — Chemisches Institut der Universität Magdeburg, Universitätsplatz 2, 39106 Magdeburg, Germany
The NaCl(100) surface is one of the laboratory model systems to study the elementary processes of the heterogeneous chemistry of the earth’s atmosphere [1], whose main constituent is N2. Detailed experimental results on the adsorption geometry and the binding energy of the system N2/NaCl(100) have been lacking so far. Low-energy electron diffraction experiments, using a microchannelplate-LEED optics and nanoampere beam currents, reveal a (1×1) symmetry of the first layer N2 physisorbed on NaCl(100) at temperatures between 20 K and 45 K [2]. This contribution compares the results of a quantitative LEED structure analysis with the minimum energy structure predicted by dispersion-corrected DFT calculations. The experimental adsorption energy including lateral interactions, as determined experimentally within a Fowler-Guggenheim kinetic model of adsorption, are compared to the corresponding predictions from DFT-D. Differences between experiment and theory are discussed, along with possible sources of error.
J. C. Hemminger, Int. Rev. Phys. Chem. 18 (1999), 387
J. Vogt, J. Chem. Phys. 137 (2012), 174705