title: Water dimer diffusion on Pd[111] assisted by an H-bond donor-acceptor tunneling exchange.
abstract: Based on the results of density functional theory calculations, a novel mechanism for the diffusion of water dimers on metal surfaces is proposed, which relies on the ability of H bonds to rearrange through quantum tunneling. The mechanism involves quasifree rotation of the dimer and exchange of H-bond donor and acceptor molecules. At appropriate temperatures, water dimers diffuse more rapidly than water monomers, thus providing a physical explanation for the experimentally measured high diffusivity of water dimers on Pd[111] [Science 297, 1850 (2002)]].
authors.affiliation: Instituto de Ciencia de Materiales, Consejo Superior de Investigaciones Cientificas, Cantoblanco, E-28049 Madrid, Spain.
authors.forename: V A
authors.initials: VA
authors.lastname: Ranea
authors.forename: A
authors.initials: A
authors.lastname: Michaelides
authors.forename: R
authors.initials: R
authors.lastname: Ramírez
authors.forename: P L
authors.initials: PL
authors.lastname: de Andres
authors.forename: J A
authors.initials: JA
authors.lastname: Vergés
authors.forename: D A
authors.initials: DA
authors.lastname: King