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- W2565718648 abstract "The role of van der Waals (vdW) forces in the description of scattering processes of noble gases from metal surfaces is currently under debate. Although features of the potential energy surface such as anticorrugation or adsorption energies are sometimes found to be well described by standard density functional theory (DFT), the performance of DFT to describe diffraction spectra may rely on the accuracy of the vdW functionals used. To analyze the precise role of these vdW forces in noble gas diffraction by metal surfaces, we have thoroughly studied the case of Ne/Ru(0001), for which accurate experimental results are available. We have carried out classical and quantum dynamics calculations by using DFT-based potentials that account for the effect of vdW interactions at different levels of accuracy. From the comparison of our results with experimental data, we conclude that the inclusion of vdW effects is crucial to properly describe diffraction of noble gases from metal surfaces. We show that among the vdW-DFT functionals available in the literature, not all of them can be used to accurately describe this process." @default.
- W2565718648 created "2017-01-06" @default.
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- W2565718648 date "2016-02-08" @default.
- W2565718648 modified "2023-10-16" @default.
- W2565718648 title "Role of van der Waals forces in the diffraction of noble gases from metal surfaces" @default.
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- W2565718648 doi "https://doi.org/10.1103/physrevb.93.060301" @default.
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