Molecular Simulations of Nanographene Systems

Discotic polyaromatic hydrocarbons constitute a very promising materials family for organic electronic applications. Its members can be considered as finite graphene flakes of nanometric dimensions. In this work, a plethora of multiscale simulations are employed for the determination of electronic, structural and dynamical properties of nanographene molecules that bear around their periphery flexible functional groups and tend to form well-organized molecular wires and crystals. Charge transfer properties are examined at the molecular dimer level and relationships between internal molecular wire structure and material properties are elucidated