Ranea, VA and Michaelides, A and Ramirez, R and de Andres, PL and Verges, JA and 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 publication. A version is also 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 > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology |
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