We will present results from atomic-scale computational studies of step edge and diffusion barriers on unsubstituted and fluorine-substituted pentacene as exemplars of the energetic barriers that control thin film deposition and growth on smooth and rough surfaces, respectively.  The molecules are represented as atomically explicit models in which the intermolecular forces are described by the Allinger MM3 force field and the properties are described by Molecular Mechanics and Molecular Dynamics simulations of the materials. We shall show how libraries of such energy barriers can be used in Kinetic Monte Carlo simulations to simulate the first few monolayers of growth in all-organic semiconductor systems such as buckyballs on pentacene , or buckyballs in confined porous materials, or recumbent substituted pentacenes.

Thin film deposition processes in "small molecule" organic semiconductor systems

246th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.