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• W2066428194 abstract "We present an alternative method for multiple scattering calculations of X-ray photoelectron diffraction from periodic surfaces. The technique uses a time-reversed reflection high energy electron diffraction wave function as the final state in a one-step model of the photoemission process, allowing more efficient access to high photoelectron energies (1000 eV and above) than is available using present calculational schemes. Convergence tests have been performed to identify the limitations of this method. We apply the method to the Ni(001)c(2×2)S system and find excellent agreement with the experimental data for a vertical height of the S overlayer of 1.35±0.05 Å above the top Ni layer. For the Ni(001)c(2×2)O system, data at two take-off angles are fitted giving optimum agreement with the O atoms in hollow sites at an adsorption height of 0.75±0.05 Å. By allowing a small outward relaxation in the top Ni–Ni layer spacing, an equally good fit to the data is found at an adsorption height of 0.80±0.05 Å. An off-centre bonding site which has been proposed, in which the O atoms are displaced from their hollow sites by 0.3 Å in the direction, has been considered and ruled out." @default.
• W2066428194 created "2016-06-24" @default.
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• W2066428194 date "1999-03-01" @default.
• W2066428194 modified "2023-10-14" @default.
• W2066428194 title "Multiple scattering X-ray photoelectron diffraction calculations using reflection high energy electron diffraction theory" @default.
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• W2066428194 doi "https://doi.org/10.1016/s0039-6028(99)00016-3" @default.
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