Berlin 2015 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 65: Oxides and Insulators
O 65.9: Poster
Mittwoch, 18. März 2015, 18:15–21:00, Poster A
DFT modeling of diatomic molecules physisorbed on the NaCl(100) surface — •Jochen Vogt — Chemisches Institut der Uni Magdeburg, Magdeburg, Germany
Computational schemes to treat van der Waals interaction within density functional theory (DFT) are currently a field of vivid research and rapid development. Recent quantitative LEED studies have provided detailed experimental structure information on the low temperature geometries of CO, N2, and O2 adsorbed on the NaCl(100) surface [1-3]. For the modeling of these classical physisorption systems based on PBE functionals and pseudopotentials, different schemes to treat van der Waals interaction were used and compared with respect to binding energy, molecule-surface distance, and potential energy curves.
Jochen Vogt, Birgit Vogt, J. Chem. Phys. 2014, in press
Jochen Vogt, J. Chem. Phys. 137 (2012), 174705
Anne Möller, diploma thesis, Magdeburg 2012