Debye-Waller factor in He => Cu(001) collisions revisited: the role of the interaction potentials

TL;DR

This study revisits the Debye-Waller factor in helium-surface collisions on Cu(001), demonstrating that detailed interaction potentials and phonon effects are crucial for accurately modeling experimental scattering data.

Contribution

It introduces a fully quantal, three-dimensional model of inelastic He atom scattering that accounts for vibrational surface properties and interaction potential parameters without fitting parameters.

Findings

The model agrees with experimental data using vibrationally active potential components.

Adjustable phonon momentum transfer cut-off can fit data across different potentials.

Physical significance of cut-off parameters is discussed.

Abstract

Following the recently accumulated information on the vibrational properties of the Cu(001) surface acquired through single- and multiphonon He atom scattering experiments and the concomitant theoretical investigations, we have reexamined the properties of the Debye-Waller factor (DWF) characteristic of the He \to Cu(001) collisions using the recently developed fully quantal and three-dimensional model of inelastic He atom scattering from surfaces. We have focused our attention on the role which the various He-surface model potentials with their characteristic interaction parameters (range of the interaction, momentum and energy transfer cut-offs etc.) employed in the interpretation of the scattering data may play in determining the magnitude of the DWF. By combining the He-Cu(001) potential whose repulsive and attractive components are both allowed to vibrate with the substrate phonon density of states encompassing anharmonic effects, we obtain the values of the DWF which agree nicely with the experimental data without invoking additional fitting parameters. On the other hand, by taking the phonon momentum transfer cut-off Q_c as an adjustable parameter, as has been frequently exploited in the literature, all the considered potentials can produce agreement with experiments by varying Q_c. The magnitudes of such best fit Q_c values are compared with those available in the literature and their physical significance is discussed.