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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 24: Poster Session I
CPP 24.18: Poster
Montag, 16. März 2020, 17:30–19:30, P3
Modeling epitaxial film growth of C60 — •William Janke and Thomas Speck — Institut für Physik, Johannes Gutenberg-Universität Mainz, Deutschland
Epitaxial films evolve on time and length scales that are inaccessible to atomistic computer simulation methods like molecular dynamics (MD). To numerically predict properties for such systems, a common strategy is to employ kinetic Monte Carlo (KMC) simulations, for which one needs to know the transition rates of the involved elementary steps. The main challenge is thus to formulate a consistent model for the set of transition rates and to determine its parameters. We revisit a well-studied model system, the epitaxial film growth of the fullerene C60 on an ordered C60 substrate(111). We implement a systematic multiscale approach in which we determine transition rates through MD simulations of specifically designed initial configurations. These rates follow Arrhenius’ law, from which we extract energy barriers and attempt rates. We discuss the issue of detailed balance for the resulting rates. Finally, we study the morphology of submonolayer and multilayer film growth and compare simulation results to experiments.