Dynamics of gas–solid interactions: Calculations of energy transfer and sticking

A classical mechanical generalized Langevin formalism is applied to the study of gas–surface collisions. Procedures are described for constructing generalized friction and fluctuating forces which accurately represent the motion of real solids, and which can be conveniently implemented in a classical stochastic trajectory calculation. Energy transfer computed using this approach for He–W collisions is in excellent agreement with results of a quantum mechanical distorted wave calculation employing the same phonon density of states. The method is further applied to the study of residence times and sticking probabilities. Results indicate that the stochastic trajectory approach is feasible and capable of accurate simulation of gas–surface collision phenomena.

[1]  J. D. Doll,et al.  Generalized Langevin equation approach for atom/solid‐surface scattering: Collinear atom/harmonic chain model , 1974 .

[2]  J. M. Jackson,et al.  Energy exchange between inert gas atoms and a solid surface , 1932 .

[3]  R. Kubo.  The fluctuation-dissipation theorem , 1966 .

[4]  R. A. Oman,et al.  Numerical Experiments on Scattering of Noble Gases from Single‐Crystal Silver , 1968 .

[5]  B. Garrison,et al.  Generalized Langevin theory for gas/solid processes: Dynamical solid models , 1976 .

[6]  J. Keck,et al.  Simple Classical Model for the Scattering of Gas Atoms From a Solid Surface: Additional Analyses and Comparisons , 1966 .

[7]  H. Mori.  Transport, Collective Motion, and Brownian Motion , 1965 .

[8]  F. O. Goodman.  Scattering of atoms by solid surfaces: Critical review of the lennard-jones, devonshire and strachan theory of inelastic gas-surface interactions, and some improvements , 1971 .

[9]  Steven A. Adelman,et al.  Fokker-Planck equations for simple non-Markovian systems , 1976 .

[10]  Jimmie D. Doll,et al.  Generalized Langevin equation approach for atom/solid-surface scattering: Inelastic studies , 1975 .

[11]  J. D. Doll,et al.  Generalized Langevin equation approach for atom/solid-surface scattering: General formulation for classical scattering off harmonic solids , 1976 .

[12]  Don L. Bunker,et al.  Classical Trajectory Methods , 1971 .

[13]  A. A. Maradudin,et al.  Theory of lattice dynamics in the harmonic approximation , 1971 .

[14]  J. Doll,et al.  Generalized Langevin equation approach for atom/solid–surface scattering: Numerical techniques for Gaussian generalized Langevin dynamics , 1976 .

[15]  G. Uhlenbeck,et al.  On the Theory of the Brownian Motion II , 1945 .