Helium atom scattering experiments and molecular dynamics simulations of the 
structure and lattice dynamics of 15-layer acetylene films on KCl(001)

Toennies, J. P.; Träger, F.; Weiss, H.; Picaud, S.; Hoang, P. N. M.

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Helium atom scattering experiments and molecular dynamics simulations of the structure and lattice dynamics of 15-layer acetylene films on KCl(001)

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Toennies, J. P.
Emeritus Group Molecular Interactions, Max Planck Institute for Dynamics and Self-Organization, Max Planck Society;

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Träger, F.
Emeritus Group Molecular Interactions, Max Planck Institute for Dynamics and Self-Organization, Max Planck Society;

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Citation

Toennies, J. P., Träger, F., Weiss, H., Picaud, S., & Hoang, P. N. M. (2002). Helium atom scattering experiments and molecular dynamics simulations of the structure and lattice dynamics of 15-layer acetylene films on KCl(001). Physical Review B, 65(16): 165427, pp. 165427-1-165427-12.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-1795-9

Abstract

The surface structure and lattice dynamics of thick films of 15 to 40 layers of acetylene adsorbed on a KCl(001) single crystal surface have been investigated at about 40 K by combining helium atom scattering (HAS) experiments with classical molecular dynamics simulations. As rarely occurs for physisorbates on ionic crystals layer-by-layer growth is observed by HAS up to at least 15 layers producing films with a (√2 x √2)R45⁰ geometry. The simulations confirm the stability and structure of these layers up to about 100 K. The time-of-flight spectra reveal along the [110] direction at least four phonon modes, which are assigned by simulations based on the calculated power spectra of the velocity and angular autocorrelation functions.