Ranea, VA;
Michaelides, A;
Ramirez, R;
de Andres, PL;
Verges, JA;
King, DA;
(2004)
Water dimer diffusion on Pd{111} assisted by an H-bond donor-acceptor tunneling exchange.
PHYS REV LETT
, 92
(13)
, Article 136104. 10.1103/PhysRevLett.92.136104.
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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} [Mitsui et al., Science 297, 1850 (2002)].
| Type: | Article |
|---|---|
| Title: | Water dimer diffusion on Pd{111} assisted by an H-bond donor-acceptor tunneling exchange |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.92.136104 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.92.136104 |
| Language: | English |
| Additional information: | © 2004 The American Physical Society |
| Keywords: | SURFACES, RU(0001) |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/91473 |
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