Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

In the investigation of the mutual interaction of self-assembled monolayers (SAMs) of helical organic molecules with metal surfaces, the goals are both to understand how surface properties, like magnetisation, influence the formation of the SAM and how the ensemble of electron-spin selective molecules influences magnetic properties of the carrier materials, specifically on a buried ferromagnetic layer.

The phenomenology of the effects on both sides can be modelled via kinetic Metropolis Monte Carlo (KMC) simulations in different ways. In both cases, this class of simulations models the kinetics of non-equilibrium systems based on local interaction energies using stochastic cellular automata based on non-equilibrium thermodynamics. This stochastic modeling replaces the physical dynamics simulated in, e.g., molecular dynamics (MD) simulations. Such a simplification is often necessary when simulating large ensembles required to observe phase ordering processes in order make these simulations possible or achieve sufficient throughput to create parameter maps like phase diagrams.