SIMULATIONS OF FEMTOSECOND LASER-INDUCED DESORPTION OF CO FROM CU(100)

Trajectory calculations of laser-induced desorption of CO from Cu(100) were performed employing molecular dynamics with electronic frictions and fluctuating forces to account for nonadiabatic energy exchange be tween nuclear and electronic degrees of freedom. The simulations were performed with an initial surface temperature of 95 K in the low cover age limit, with rapid electronic heating and cooling modeled via the e lectronic fluctuating forces. The calculated desorption yields are in rough agreement with available experiments, supporting the underlying mechanism of direct nonadiabatic energy transfer from hot electrons to adsorbate motion. Preferential nonadiabatic energy now into frustrate d rotational modes of CO on Cu is identified as a significant contribu tor to desorption.