6533b7d8fe1ef96bd1269afb
RESEARCH PRODUCT
Multiscale modelling of structure formation of C$_{60}$ on insulating CaF$_2$ substrates
Thomas SpeckWilliam Jankesubject
Condensed Matter - Materials ScienceStructure formationMaterials science010304 chemical physicsGeneral Physics and AstronomyMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciencesSubstrate (electronics)Computational Physics (physics.comp-ph)010402 general chemistry01 natural sciencesMultiscale modeling0104 chemical sciencesMolecular dynamicschemistry.chemical_compoundCondensed Matter::Materials ScienceBuckminsterfullerenechemistry0103 physical sciencesMolecular filmKinetic Monte CarloStatistical physicsPhysical and Theoretical ChemistryPhysics - Computational PhysicsFree parameterdescription
Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales, and one typically resorts to kinetic Monte Carlo (KMC) simulations. However, KMC simulations require as input transition rates and their dependence on external parameters (such as temperature). Experimental data allow only limited and indirect access to these rates, and models are often oversimplified. Here, we follow a bottom-up approach and aim at systematically constructing all relevant rates for an example system that has shown interesting properties in experiments, buckminsterfullerene on a calcium fluoride substrate. We develop classical force fields (both atomistic and coarse-grained) and perform molecular dynamics simulations of the elementary transitions in order to derive explicit expressions for the transition rates with a minimal number of free parameters.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-06-21 |