Surface trapped excess electrons on ice

F Baletto, C Cavazzoni, S Scandolo

Research output: Contribution to journalArticlepeer-review

48 Citations (Scopus)

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
Original languageEnglish
Article number176801
JournalPhysical Review Letters
Volume95
Issue number17
DOIs
Publication statusPublished - 21 Oct 2005

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