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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 and gold 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 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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