Functionalization of atomically flat, dihydrogen terminated, 1×1 (1 0 0) silicon via reaction with 1-alkyne

An experimental study via X-ray photoelectron spectroscopy at different takeoff angles of the derivatization of atomically flat, hydrogen terminated, 1×1 (1 0 0) Si surfaces with 1-octyne is reported. The major conclusion of the experimental analysis (that a large fraction of the grafted moieties contain unreacted π bonds) is then compared with the results of high-level ab initio modelling with model molecules of the derivatization act.