The temperature dependence of diffracted beam intensities in atom–surface scattering

Jackson, Bret; Metiu, Horia
August 1985
Journal of Chemical Physics;8/15/1985, Vol. 83 Issue 4, p1952
Academic Journal
We develop a new method for the calculation of the atom scattering analog of the Debye–Waller factor. Unlike x-ray and neutron scattering the properties of an atom scattered by a solid surface cannot be computed by perturbation theory; therefore the simple Debye–Waller theory cannot be applied. Nevertheless the Debye–Waller phenomenon has a close analog: the elastic intensity is depressed due to the uncorrelated part of the thermal motion of the lattice atoms. To compute this effect we develop a time dependent scattering theory in which the quantum properties of the scattered atom are described by propagating coherently an ensemble of wave packets and lattice motion is simulated by a classical Langevin equation. Applications are made to He and Ne scattering from a surface whose lattice dynamics mimics that of Pt(111) but whose corrugation was slightly increased to enrich the diffraction structure.


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