AVS 47th International Symposium
    Semiconductors Tuesday Sessions
       Session SC+EL+OF-TuA

Paper SC+EL+OF-TuA10
Chemical Reactions on the Diamond(100) Surface: First-principles Theory and Comparisons to Experiment

Tuesday, October 3, 2000, 5:00 pm, Room 306

Session: Organic Chemistry on Semiconductor Surfaces
Presenter: D.R. Fitzgerald, University of Delaware
Authors: D.R. Fitzgerald, University of Delaware
D.J. Doren, University of Delaware
Correspondent: Click to Email
Density functional theory calculations have been used to investigate the structures, energetics, and reaction pathways of the [4+2] and [2+2] cycloaddition reactions of butadiene with the C(100)-2x1 surface. One-dimer and three-dimer cluster models were used to represent the surface. Vibrational spectra of the product species were also calculated. Activation free energies suggest that the [4+2], or Diels-Alder mechanism, will be kinetically favored. The presence of adjacent unreacted surface dimers affects the orientation of the cycloaddition product. The adsorption of hydrogen on the surface has also been studied. Cluster size is seen to have a large effect on the vibrational spectrum of the adsorbed hydrogen. Theoretical results are compared to recent experiments.