Quantum-chemical modelling of the structural change of water due to its interaction with nanographene

Motivated by current experimental interest in the interaction of H2O with nanographene, we have made a start on modelling the above system by reporting a Hartree–Fock calculation of H2O on coronene. The lowest energy configuration predicted has the H2O molecule perpendicular to the plane of the coronene molecule, with the oxygen atom away from the plane. The geometry of H2O in this adsorbed state is reported. The case of two H2O molecules interacting with anthracene is also considered, and compared with the structure of the free-space H2O dimer.