@article{discovery91473, number = {13}, year = {2004}, month = {April}, journal = {PHYS REV LETT}, publisher = {AMERICAN PHYSICAL SOC}, volume = {92}, title = {Water dimer diffusion on Pd\{111\} assisted by an H-bond donor-acceptor tunneling exchange}, note = {{\copyright} 2004 The American Physical Society}, url = {http://dx.doi.org/10.1103/PhysRevLett.92.136104}, issn = {0031-9007}, keywords = {SURFACES, RU(0001)}, 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)].}, author = {Ranea, VA and Michaelides, A and Ramirez, R and de Andres, PL and Verges, JA and King, DA} }