Molecular dynamics simulations of the trapping of ethane on Si(100)-(2x1):Effect of rotational energy and surface temperature

Classical molecular dynamics simulations have been used to investigate the effect of rotational energy and surface temperature on the trapping probabi lity of ethane on Si( 100) - 2 X 1. At all translational energies studied, the trapping probability remains constant as the rotational state of the in cident molecule is increased to the equivalent of J = 20, then decreases as the rotational energy is further increased. Over the range of incident tra nslational energies (0.1-0.6 eV) and angles (0 degrees to 60 degrees) studi ed, when J = 40, the trapping probability has decreased by about 30% relati ve to the probability at low J values. Computed trajectories also indicate that surface temperature can affect trapping probabilities. Simulations ind icate that for trajectories with 0.3 eV of translational energy at normal i ncidence, increasing the surface temperature from 65 to 200 K will not sign ificantly change the trapping probability. However, if the surface temperat ure is raised to 600 K, the trapping probability falls to about half of the trapping probability at 65 K. (C) 2001 American Vacuum Society.