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Water dimer diffusion on Pd{111} assisted by an H-bond donor-acceptor tunneling exchange

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. Green open access

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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 > School of BEAMS > Faculty of Maths and Physical Sciences
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/91473
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