Metastable Monolayer Formation through a Connector Structure
arXiv:2503.07308 · doi:10.1021/acs.jpcc.5c02249
Abstract
The intentional growth of metastable surface structures of organic molecules adsorbed on inorganic substrates is a challenging task. It is usually unclear which kinetic mechanism leads to the metastable surface polymorph after a deposition experiment. In this work we investigate a growth procedure that allows to intentionally grow a defined metastable surface structure starting from thermodynamic equilibrium. This procedure is applicable to organic-inorganic interface systems that exhibit a thermodynamically stable connector structure that can be exploited to grow the metastable target structure. With specific temperature and pressure changes in the system a significant yield of the target polymorph can be achieved. We demonstrate this procedure on a simplified microscopic interface system of rectangular molecules adsorbing on a square lattice substrate with kinetic Monte Carlo growth simulations.
19 pages, 4 figures
References in corpus (6)
- Composition, structure and stability of RuO_2(110) as a function of oxygen pressure
- A Practical Guide to Surface Kinetic Monte Carlo Simulations
- Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory
- kmos: A lattice kinetic Monte Carlo framework
- Surface Self-Assembly of Functionalized Molecules on Ag(111): More Than Just Chemical Intuition
- Towards targeted kinetic trapping of organic-inorganic interfaces: A computational case study