Regensburg 2010 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 59: Poster Session II (Nanostructures at surfaces: Dots, particles, clusters; Nanostructures at surfaces: arrays; Nanostructures at surfaces: Wires, tubes; Nanostructures at surfaces: Other; Plasmonics and nanooptics; Metal substrates: Epitaxy and growth; Metal substrates: Solid-liquid interfaces; Metal substrates: Adsoprtion of organic / bio molecules; Metal substrates: Adsoprtion of inorganic molecules; Metal substrates: Adsoprtion of O and/or H; Metal substrates: Clean surfaces; Density functional theory and beyond for real materials)

O 59.2: Poster

Mittwoch, 24. März 2010, 17:45–20:30, Poster B1

Analysis of surface nucleation processes with a coarse-grained Monte Carlo (CGMC) method — •Tanja Mues and Andreas Heuer — Institut für physikalische Chemie, WWU Münster, 48149 Münster, Germany

The properties of template-directed growth on surfaces are the topic of this work. The theoretical study of the nucleation process has been performed via a particle based method (Monte Carlo (MC)) and with the help of a concentration field (finite-difference scheme (FD)) in our working group. We introduce a new CGMC method, combining four sites of a square lattice to one coarse-grained cell. Thereby we connect the MC method with the FD method, which differ in time and length scale. In other CGMC methods [1] boundary effects, which are necessary in the simulation of nucleation processes, are neglected. Therefore, we use fine-grid simulations to compute the average jump rate between two neighbouring cells by numerical sampling (before the MC-simulation) regarding boundary effects of every cell. With this new method, we analyse the nucleation behaviour via the radial distribution function g(r) and the nucleation density.

[1] Markos A. Katsoulakis and Dionisios G. Vlachos. Coarse-grained stochastic processes and kinetic monte carlo simulators for the diffusion of interacting particles. The Journal of Chemical Physics, 119(18):9412-9427, 2003.