Density functional investigation of the geometric and electronic structure of ethylene adsorbed on Si(001)

DOI PDF 被引用文献4件
  • U. Birkenheuer
    Lehrstuhl für Theoretische Chemie, Technische Universität München, 85747 Garching, Germany
  • U. Gutdeutsch
    Lehrstuhl für Theoretische Chemie, Technische Universität München, 85747 Garching, Germany
  • N. Rösch
    Lehrstuhl für Theoretische Chemie, Technische Universität München, 85747 Garching, Germany
  • A. Fink
    Physik-Department E20, Technische Universität München, 85747 Garching, Germany
  • S. Gokhale
    Physik-Department E20, Technische Universität München, 85747 Garching, Germany
  • D. Menzel
    Physik-Department E20, Technische Universität München, 85747 Garching, Germany
  • P. Trischberger
    Physik-Department E20, Technische Universität München, 85747 Garching, Germany
  • W. Widdra
    Physik-Department E20, Technische Universität München, 85747 Garching, Germany

抄録

<jats:p>A detailed first-principles density functional analysis of the geometric and electronic properties of ethylene adsorbed on the dimer reconstructed Si(001)-(2×1) surface is presented. This theoretical study was carried out in close reference to a recent angle-resolved photoemission spectroscopy investigation of the same adsorption system. Adsorbate weighted Kohn-Sham one-particle spectra are calculated and compared to the band structure derived from the angle-resolved photoemission spectra. In addition, the symmetry character of the concomitant Bloch waves is determined to yield information which can directly be related to the results of a dipole selection rule analysis of the corresponding photoemission signals. Total energy minimization of a model slab reveals a distortion of the adsorption complex at saturation coverage to local C2 symmetry involving an 11° rotation of the ethylene molecule around the surface normal and a 27° twist of the methylene groups around the CC axis. This finding is confirmed by a comparison of the calculated band dispersions with those found in the angle-resolved ultraviolet photoelectron spectroscopy (ARUPS) experiments. The driving forces for the distortion of the adsorption complex can be traced to direct Pauli repulsion between the hydrogen atoms of neighboring ethylene molecules and to a bonding overlap contribution from the ethylene 1b2g-derived orbitals of the adlayer.</jats:p>

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