Stabilization of an excess electron on molecular surfaces by a pair of water molecules

Abstract

This report presents the results of dimerized water hydration on several hypothetical cyclooctane and cyclohexane molecular surfaces. When these complexes have extensive OH groups on one side of a hydrocarbon surface (i.e. cyclohexane sheets), extended hydrogen bonded networks can form that increase the dipole moment of the system. At the same time, the hydrogen atoms on the opposite side form a pocket of positive charge that can attract excess electrons. In this work two orientations for water dimer hydration on eight molecular surfaces have been studied. All systems have been demonstrated to be stable towards electron detachment.