Trapping dynamics of ethane on Si(100)-(2×1): Molecular beam experiments and molecular dynamics simulations

The trapping probability, or physical adsorption probability, of ethane on a clean Si(100)-(2×1) surface has been measured as a function of the incident translational energy and incident polar angle of the molecule at a surface temperature of 65 K. At all incident angles the trapping probability decreases as the translational energy of the incoming ethane molecule is increased from 0.05 to 1.3 eV. As the incident polar angle, with respect to the surface normal, is increased, the trapping probability decreases. This decrease in trapping probability with increasing polar angle contradicts the idea of normal energy scaling and has been seen in very few cases. Classical molecular dynamics calculations have been employed to study the cause of this unusual angular dependence. This simulation predicts trapping probabilities in good agreement with the experimental data. Analysis of the computed trajectories indicates that the initial site of impact within the unit cell, as well as energy exchange on initial impact with the surface, is important in determining the fate of an incident molecule. Normal momentum of the incident molecule is dissipated during the first impact much more efficiently than is parallel momentum. The simulations also indicate that the observed angular dependence can be explained in terms of parallel momentum accommodation. Large amounts of parallel momentum remaining after initial impact may be converted to normal momentum on subsequent impacts, causing molecules to scatter from the surface. Therefore, molecules that impact the surface at glancing angles and high translational kinetic energies are more likely to scatter from the surface than those at normal incidence or with lower translational kinetic energy.