Atomistic Simulations of Acene Functionalized Polyhedral Oligomeric Silsesquioxanes (POSS) Molecules

Ab initio quantum mechanics calculations and classical molecular dynamics (MD) simulations were performed to study a series of polyhedral oligomeric silsesquioxanes (POSS) molecules functionalized with acene groups. Using ab initio calculations we first determine the electronic properties of these novel molecules. When we identified molecules with the desired electronic properties, we used classical MD simulations to predict the structures that result from self-assembly of these molecules. These structures were characterized in terms of their phase behavior and mechanical properties. Our simulations reveal that these acene functionalized POSS configurations have a similar band gap as pure acene molecules, but in bulk configuration have superior thermal and mechanical properties. Our results indicate that these novel acene-functionalized POSS oligomers are potential new candidates for semiconducting organic/inorganic hybrid molecular materials with tunable band gap energies, that can be synthesized based on nano building block self-assembly.