Adsorption and reaction of N2H4 on Si(1 0 0)-2 × 1: A computational study with single- and double-dimer cluster models

The result of our calculation with the double-dimer surface model reveals that the activation energies for the aforementioned processes are somewhat lower than the single-dimer surface for either one or two N2H4 molecules, but with a similar trend. The energies of stable species predicted by the slab model calculation are consistent with the double-dimer results to within 10%. The predicted stabilities of various surface species and their vibrational frequencies are also consistent with the results of our previous thermal annealing studies with HREELS, XPS and UPS measurements. With the double-dimer surface model, we have also examined the effect of adsorbate interactions.