Publikationen

Scholz, Reinhard; Abbasi, Afshin
Influence of dispersion interactions on the adsorption of PTCDA on Ag(110). - In: Physica status solidi, ISSN 1610-1642, Bd. 7 (2010), 2, S. 236-239

The interaction of PTCDA with Ag(110) is analysed with second order Møller-Plesset perturbation theory (MP2), including the main part of the dispersion interactions at an ab initio level. On rigid substrate clusters, the optimized adsorbate geometry consists of a nearly flat perylene core, surrounded by carboxylic oxygens closer to the substrate, but with anhydride atoms at a larger height. The average height of the carbon core is found at 2.68 Å, in excellent agreement with the value of 2.59 Ädetermined in recent X-ray standing wave measurements. In sharp contrast to the rather flat MP2 geometry, the lack of dispersion interactions in density functional theory (DFT) results in an unrealistic bent adsorbate geometry. The calculated core level shifts and the vibrational fingerprint reproduce the observed trends.

https://doi.org/10.1002/pssc.200982500

Richter, Tobias; Rahe, Philipp; Nimmrich, Markus; Einax, Mario; Körner, Martin; Kühnle, Angelika; Maaß, Philipp
Self-organized growth of helicenes on calcite (104) surfaces: Monte Carlo simulations and experiments. - In: DPG Spring Meeting of the Condensed Matter Section with the divisions: Biological Physics, Chemical and Polymer Physics, Crystallography, Dielectric Solids, Dynamics and Statistical Physics, Low Temperature Physics, Magnetism, Metal and Material Physics, Physics of Socio-Economic Systems, Radiation and Medical Physics, Semiconductor Physics, Surface Science, Thin Films, Vacuum Science and Technology as well as the working group: Industry and Business, 2010, MM 26.79

Lenk, Claudia; Einax, Mario; Köhler, J. Michael; Maaß, Philipp
Excitation patterns in inhomogeneous media from the FitzHugh-Nagumo equations and the Belousov-Zhabotinsky reaction. - In: DPG Spring Meeting of the Condensed Matter Section with the divisions: Biological Physics, Chemical and Polymer Physics, Crystallography, Dielectric Solids, Dynamics and Statistical Physics, Low Temperature Physics, Magnetism, Metal and Material Physics, Physics of Socio-Economic Systems, Radiation and Medical Physics, Semiconductor Physics, Surface Science, Thin Films, Vacuum Science and Technology as well as the working group: Industry and Business, 2010, DY 15.1

Winterfeld, Lars; Müller, Christian Robert; Maaß, Philipp
Harnessing the power of modern GPUs with LAMMPS. - In: DPG Spring Meeting of the Condensed Matter Section with the divisions: Biological Physics, Chemical and Polymer Physics, Crystallography, Dielectric Solids, Dynamics and Statistical Physics, Low Temperature Physics, Magnetism, Metal and Material Physics, Physics of Socio-Economic Systems, Radiation and Medical Physics, Semiconductor Physics, Surface Science, Thin Films, Vacuum Science and Technology as well as the working group: Industry and Business, 2010, DY 30.9

Schuch, Michael; Müller, Christian Robert; Maaß, Philipp
Varying coulomb trapping of network forming units and the mixed glass former effect. - In: DPG Spring Meeting of the Condensed Matter Section with the divisions: Biological Physics, Chemical and Polymer Physics, Crystallography, Dielectric Solids, Dynamics and Statistical Physics, Low Temperature Physics, Magnetism, Metal and Material Physics, Physics of Socio-Economic Systems, Radiation and Medical Physics, Semiconductor Physics, Surface Science, Thin Films, Vacuum Science and Technology as well as the working group: Industry and Business, 2010, DY 30.10