Toward an Ab-initio Description of Organic Thin Film Growth

Abstract

We present an overview of recent ab initio calculations towards the modeling of organic thin film growth. First, we address the intermolecular bonding properties of the oligoacene, oligophenylene and oligothiophene series by density functional theory. By including non-local correlations to account for the van der Waals interactions we achieve excellent agreement of the cohesive energies with available experimental data and obtain surface energies for various low-index planes, thereby emphasizing the importance of dispersive interactions. Second, we review the findings for the interface energy of the model organic/metal interface, thiophene/Cu(110), using the same methodology. Finally, we show how a combination of ab inito results with an empirical force field approach leads to diffusion barriers relevant for organic film growth.