Theoretical investigations of molecular self-assembly on symmetric surfaces

Abstract

Surface self-assembly, the spontaneous aggregation of molecules into ordered, sta- ble, noncovalently joined structures in the presence of a surface, is of great importance to the bottom-up manufacturing of materials with desired functionality. As a bulk phenomenon informed by molecular-level interactions, surface self-assembly involves coupled processes spanning multiple length scales. Consequently, a computational ap- proach towards investigating surface self-assembled systems requires a combination of quantum-level electronic structure calculations and large-scale multi-body classical simulations. In this work we use a range of simulation approaches from quantum-based methods, to classical atomistic calculations, to mean-field approximations of bulk mixed phases, and explore the self-assembly strategies of simple dipoles and polyaromatic hydrocarbons on symmetric surfaces.