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The adsorption of methyl on the Rh(111) surface at the coverage of 0.25 ML has been investigated by using ab initio total energy calculations. It was found that the fcc hollow site (with H near top) is preferred over the less stable top site by only about 10 meV. An energy barrier of 0.461 eV was identified for methyl diffusion from fcc hollow to top sites. Our calculated results are similar to those...
Ab initio total energy calculations using density functional theory with the generalized gradient approximation have been performed for the adsorption of Na and K adsorbed in (3x3)R30 o and (2x2) patterns on the Rh(111) surfaces. All the optimized geometry parameters are in excellent agreement with the available experimental results. For Na and K adsorption at 0.25 and 0.33 ML the hcp hollow...
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