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The structure of mixed H2O-OH monolayer films on Ru(0001) [electronic resource].

Published
Berkeley, Calif. : Lawrence Berkeley National Laboratory, 2008.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Additional Creators
Lawrence Berkeley National Laboratory and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
Scanning tunneling microscopy (STM) and x-ray absorption spectroscopy (XAS) have been used to study the structures produced by water on Ru(0001) at temperatures above 140 K. It was found that while undissociated water layers are metastable below 140 K, heating above this temperature produces drastic transformations whereby a fraction of the water molecules partially dissociate and form mixed H₂O-OH structures. XPS and XAS revealed the presence of hydroxyl groups with their O-H bond essentially parallel to the surface. STM images show that the mixed H₂O-OH structures consist of long narrow stripes aligned with the three crystallographic directions perpendicular to the close-packed atomic rows of the Ru(0001) substrate. The internal structure of the stripes is a honeycomb network of H-bonded water and hydroxyl species. We found that the metastable low temperature molecular phase can also be converted to a mixed H₂O-OH phase through excitation by the tunneling electrons when their energy is 0.5 eV or higher above the Fermi level. Structural models based on the STM images were used for Density Functional Theory optimizations of the stripe geometry. The optimized geometry was then utilized to calculate STM images for comparison with the experiment.
Report Numbers
E 1.99:lbnl-1194e
lbnl-1194e
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Note
Published through SciTech Connect.
10/20/2008.
"lbnl-1194e"
Journal of Chemical Physics ISSN 0021-9606; JCPSA6 FT
Nilsson, A.; Salmeron, M.; Andersson, K.; Ogasawara, H.; Pettersson, L.G.M.; Fomin, E.; Cerda, J.I.; Tatarkhanov, M.
Materials Sciences Division
Funding Information
DE-AC02-05CH11231
View MARC record | catkey: 14446328