Interpretation of surface diffusion data with Langevin simulations: a quantitative assessment

Journal of Physics. Condensed Matter : an Institute of Physics Journal
M DiamantGil Alexandrowicz

Abstract

Diffusion studies of adsorbates moving on a surface are often analyzed using 2D Langevin simulations. These simulations are computationally cheap and offer valuable insight into the dynamics, however, they simplify the complex interactions between the substrate and adsorbate atoms, neglecting correlations in the motion of the two species. The effect of this simplification on the accuracy of observables extracted using Langevin simulations was previously unquantified. Here we report a numerical study aimed at assessing the validity of this approach. We compared experimentally accessible observables which were calculated using a Langevin simulation with those obtained from explicit molecular dynamics simulations. Our results show that within the range of parameters we explored Langevin simulations provide a good alternative for calculating the diffusion procress, i.e. the effect of correlations is too small to be observed within the numerical accuracy of this study and most likely would not have a significant effect on the interpretation of experimental data. Our comparison of the two numerical approaches also demonstrates the effect temperature dependent friction has on the calculated observables, illustrating the importance of ...Continue Reading

References

Sep 15, 1985·Physical Review. B, Condensed Matter·B N Persson, R Ryberg
Aug 22, 2002·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·O M Braun, R Ferrando
Jul 23, 2004·The Journal of Chemical Physics·A P JardineW Allison
Oct 30, 2004·The Journal of Chemical Physics·J L VegaD A Micha
Nov 5, 2004·Physical Review Letters·G AlexandrowiczJ Ellis
Nov 12, 2005·Science·Ellen H G BackusMischa Bonn
May 7, 2008·Journal of the American Chemical Society·Gil AlexandrowiczJohn Ellis
May 8, 2009·Physical Chemistry Chemical Physics : PCCP·A P JardineJ Ellis

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