Structural and dynamical properties of nanographene molecular wires: A Molecular Dynamics study

The structural and dynamical properties of molecular wires comprised of nanographene molecules with linear aliphatic chains grafted around their periphery are studied via empirical force field-based Molecular Dynamics simulations. A detailed analysis of the internal structure of the wires is carried out, focusing on the stacking patterns of the molecules and the way side chains protrude from each molecular pillar and occupy the surrounding space. Coupled with dynamical studies that quantify the molecular mobility, this analysis helps draw a unified picture of the temporal behavior of the molecular wires.