Interaction of SiHx precursors with hydrogen-covered Si surfaces: Impact dynamics and adsorption sites

SiHx (x = 1, 2, 3) ions impact on Si(0 0 1)(1 × 1):H and Si(0 0 1)(2 × 1):H surfaces has been studied by classical molecular dynamic simulations, considering an energetic range for the impinging species from 5 to 15 eV. Despite the initial full H coverage a high sticking coefficient has been obtained for all the species under investigation. A considerable fraction of adsorption events causes H removal from the surface while for other simulations a soft landing mechanism of the ions has been observed. Few representative minima for SiH2/Si(0 0 1)(2 × 1):H were re-converged by ab initio calculations in order to check the reliability of our results.