Evidence for hydrogen desorption through both interdimer and intradimer paths from Si(100)-(2×1)

Abstract

Despite intensive work there are still controversial issues about desorption and adsorption of hydrogen on Si (100) - (2×1). In particular, the relative importance of the various interdimer- and intradimer-desorption paths is not clear. Nanosecond-pulse-laser desorption data have been used to argue that the 4H interdimer path is important, while data from thermal-desorption time-of-flight measurements suggest a large translationally hot contribution which cannot arise from the 4H interdimer path. The observation of a translationally hot desorption fraction at low to medium coverage can be accounted for by including the 2H interdimer path in quantum dynamical calculations. In this paper we investigate this issue further and present evidence that supports the inclusion of the intradimer path. Specifically, our results show that the intradimer and 3H interdimer paths provide the major contributions to the translationally hot fraction in the desorbate. Our conclusions are based on density-functional calculations of hydrogen translational excitation, mean-field analysis of thermal-desorption experiments over a range of ramp rate, and Monte Carlo simulations of nanosecond-pulse-laser experiments. © 2005 American Institute of Physics.