Nitro group as a means of attaching organic molecules to silicon: Nitrobenzene on Si(100)-2*1

The computational and infrared studies of the reactions of nitrobenzene on a Si(100) surface which is a prototypical model reaction for understanding the behavior of bifunctional molecules on semiconductor surfaces is described. Computational exploration suggests that two stable structures could be formed and the initial reaction of nitrobenzene with the Si(100)-2*1 occurs through 1,3-dipolar cycloadditions of the nitro group to the silicon surface dimer.