title: Surface trapped excess electrons on ice.
abstract: Local trapping of excess electrons at the surface of solid water systems has recently been observed in large water clusters and at the ice/vacuum interface. The existence of stable surface-bound states for the excess electron may have important implications in atmospheric chemistry, electrochemistry, and radiation physics. By means of first-principles molecular dynamics we find that excess electrons induce a structural reconstruction of the ice surface on a time scale of a fraction of a picosecond. The surface molecular rearrangement leads to an increase of the number of dangling OH bonds pointing towards the vacuum and to the appearance of an electrostatic barrier preventing the penetration of the electron in the bulk. Both factors imply a remarkable stability for the surface-bound excess electron, with respect to its decay into the bulk solvated state.
authors.affiliation: The Abdus Salam International Centre of Theoretical Physics, INFM/Democritos National Simulation Center, Strada Costiera 11, 34100 Trieste, Italy.
authors.forename: Francesca
authors.initials: F
authors.lastname: Baletto
authors.forename: Carlo
authors.initials: C
authors.lastname: Cavazzoni
authors.forename: Sandro
authors.initials: S
authors.lastname: Scandolo