Molecular surface science and molecular complexes
Abstract
In this project we include three subjects. The first part of the project includes studies of interactions between hydrocarbon based system and metallic surfaces and how these interactions affect the ordering and possibly also intra-molecular reactions. Most of these calculations will be carried out within the framework of periodic density-functional theory using the VASP code. Studies of transitions states were carrier out using a combination of the climbing image nudge elastic band (CI-NEB) and Dimer methods. We will also use our own code for making use of band unfolding of the band structures related to supercells.
The second part of the project deals with studies of charge transport in molecular crystals as well as weakly disordered molecular based systems. The studies are performed with our own code which has been optimized with the help of NSC staff. The methodology is based on Ehrenfest electron-lattice dynamics which involve simultaneous solution of the time-dependent Schrödinger equation for the electrons and the Newton equation of motion for the lattice. The goal of these studies is to accurately describe the charge transport properties of organics solar cells and organic light emitting diodes.
The third project also deals with charge transport in organic materials but using a different approach. We simulate charge transport using a combination of Molecular Dynamics simulations using GROMACS and Monte Carlo type of approach in which the probabilities for charge transfer is based on the Marcus theory. This approach is applied to strongly disordered systems in which the electronic wavefunctions are localized to single molecular units.
