▎ 摘　　要

We use density functional theory to explore the stable adsorption geometries of the liquid crystal molecule 5CB on a graphene sheet. First, we calculate the dependence of the polarizability of 5CB on its geometry. Our results break down the contributions of the cyano, biphenyl, and alkyl groups to the optical properties of 5CB, confirming the biphenyl group as the most influential. Second, we quantify possible adsorption structures of 5CB on graphene. We find that 5CB can stably adsorb with its biphenyl group oriented intermediate to the armchair and zigzag crystallographic directions, in addition to adsorbing with the biphenyl oriented along those directions.