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Calculation of inelastic helium atom scattering from H_{2}/NaCl(001)

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10.1063/1.3589259

### Abstract

The one-phonon inelastic low energy helium atom scatteringtheory is adapted to cases where the target monolayer is a *p*(1 × 1) commensurate square lattice. Experimental data for para-H_{2}/NaCl(001) are re-analyzed and the relative intensities of energy loss peaks in the range 6 to 9 meV are determined. The case of the H_{2}/NaCl(001) monolayer for 26 meV scatteringenergy is computationally challenging and difficult because it has a much more corrugated surface than those in the previous applications for triangular lattices. This requires a large number of coupled channels for convergence in the wave-packet-scattering calculation and a long series of Fourier amplitudes to represent the helium-target potential energy surface. A modified series is constructed in which a truncated Fourier expansion of the potential is constrained to give the exact value of the potential at some key points and which mimics the potential with fewer Fourier amplitudes. The shear horizontal phonon mode is again accessed by the helium scattering for small misalignment of the scattering plane relative to symmetry axes of the monolayer. For 1° misalignment, the calculated intensity of the longitudinal acoustic phonon mode frequently is higher than that of the shear horizontal phonon mode in contrast to what was found at scatteringenergies near 10 meV for triangular lattices of Ar, Kr, and Xe on Pt(111).

© 2011 American Institute of Physics

Received 08 February 2011
Accepted 19 April 2011
Published online 19 May 2011

Acknowledgments: We thank Dr. Bernd Dammann for much assistance with the parallel computing and Professor Peter Toennies for his guidance and many helpful discussions about the experiments.

Article outline:

I. INTRODUCTION

II. REVIEW AND ANALYSIS OF EXPERIMENTS

A. Previous work

B. Analysis of intensities

III. THEORETICAL INPUT

A. Potential models

B. Lattice dynamics

C. Scattering theory

IV. RESULTS FOR H_{2} AND COMPARISONS TO EXPERIMENT

A. Diffraction

B. Inelastic strength

1. Calculations

2. Comparison with experiments

V. CONCLUSIONS

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2011-05-19

2014-04-20

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