Molecular-dynamics simulation for the dynamic-structure factor of commensurate krypton on graphite

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Abstract
The dynamic structure factor S(q,ω) for a commensurate layer of krypton on a model graphite surface is calculated from molecular-dynamics simulations. The simulations are carried out at a number of temperatures ranging up to 70 K to assess the thermal variation of S(q,ω). These results are compared with a harmonic-lattice-dynamics calculation of the phonon spectra. The multiphonon content of S(q,ω) is shown to be minor at the temperatures considered. The temperature dependence of the zone-center frequency is attributed to thermal averaging of the substrate corrugation. The results are compared with previous studies of this system and with available experimental data.