Kinetic Monte Carlo simulations in nanoscience: from molecules to single charges

  • Date:
  • Time: 14:00 - 15:30
  • Address:
    Sokolovská 83, Praha
  • Room: K3
  • Speaker: Pavel Kocán

Material research at nanoscale has reached the point where we can study individual atoms, molecules or even individual charges. I will provide an overview of our approach, which relies on the application of kinetic Monte Carlo (kMC) simulations to interpret experimental data at the frontier of current possibilities. Growth of one-dimensional atomic chains on silicon surface will serve as an illustrative example [1,2], followed by field-driven self-assembly of organic molecules on weakly interacting surfaces [3,4]. As a more recent problem, I will present application of kMC to ion relaxation in cleaved muscovite mica [5], which helped to understand its atomic structure. Finally, I will discuss how kMC simulations have helped us explain the kinetics of polarons – charges trapped in the ionic lattice of a dielectric material. In all cases mentioned, kMC simulations enabled identification of the important processes and provided values of kinetic parameters by constructing a suitable minimal model. [1] Kocán P, Jurczyszyn L, Sobotík P, Ošt'ádal I. Defects on the Si ( 100 ) − ( 2 × 1 ) surface: Anchoring sites of the surface polymerization reaction of In atoms. Phys. Rev. B 2008 77(11). [2] Kocán P, Sobotík P, Ošt'ádal I, Setvín M, Haviar S. Modeling growth of one-dimensional islands: Influence of reactive defects. Phys. Rev. E. 2009 80(6):061603. [3] Matvija P, Rozbořil F, Sobotík P, Ošťádal I, Pieczyrak B, Jurczyszyn L, et al. Electric-field-controlled phase transition in a 2D molecular layer. Scientific Reports. 2017 7(1):7357. [4] Matvija P, Rozbořil F, Sobotík P, Ošt'ádal I, Kocán P. Pair Correlation Function of a 2D Molecular Gas Directly Visualized by Scanning Tunneling Microscopy. J Phys Chem Lett. 2017 8(17):4268–72. [5] Franceschi G, Kocán P, Conti A, Brandstetter S, Balajka J, Sokolović I, et al. Resolving the intrinsic short-range ordering of K+ ions on cleaved muscovite mica. Nat Commun. 2023 14(1):208.