Journal
SURFACE SCIENCE
Volume 601, Issue 18, Pages 3970-3973Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2007.04.086
Keywords
atom-surface interaction; molecular dynamics; empirical calculations; hydrogen; silicon; density functional
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SiHx (x = 1,2,3) ions impact on Si(001)(1 x 1):H and Si(001)(2 x 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 01)(2 x 1):H were re-converged by ab initio calculations in order to check the reliability of our results. (C) 2007 Elsevier B.V. All rights reserved.
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