Geometry, electrons, phonons and reactions on Si(001) surfaces Original Research Article

We review the progress made towards theoretical understanding of atomic geometry, electronic states and phonon modes on clean and chemisorbed Si(001) surfaces. In particular we discuss characteristic features of surface electron and phonon states upon the adsorption of Ge, Sb, co-adsorption of Ge with surfactant species Sb, and dissociative adsorption of small molecules such as H2S, NH3 and PH3 on Si(001)-(2×1), and of radicals such as SiH3 and GeH3 on Si(001)-(2×2). Recent studies of the reaction paths for the dissociative adsorption of SiH3 and NH3 are presented. A brief discussion is presented of studies related to chemisorption of some other molecules on Si(001)-(2×1).