Acetylene adsorption on Si(1 0 0): A study of the role of surface steps

The focus of this study is on the adsorption of organic molecules onto steps on Si(1 0 0) and acetylene has been chosen as a show-case example. The study is based on a time-dependent quantum mechanical method and is divided into two parts. The first part has a methodological meaning and illustrates the dynamical events occurring when the molecule impinges onto the flat Si(1 0 0) surface. The second part analyzes preferred adsorption sites at steps, which are evaluated under stationary conditions from the minimization of the total energy. Adsorption–desorption events at those sites are analyzed considering temperature-activated motions obtained from the time-dependent representation. The simulation method is based on two Hamiltonians, i.e., semiempirical Hartree–Fock and Density Functional, and uses a cluster to model the exposed surface. Divergences and similarities of the properties of steps with respect to properties of the flat surface, as reported in the literature or obtained from this study, are analyzed and discussed.