AVS 50th International Symposium
    Applied Surface Science Thursday Sessions
       Session AS-ThA

Paper AS-ThA3
Ab initio Modeling of the Vibrational Spectrum of Adsorbed Cyclopentadienyl Anion

Thursday, November 6, 2003, 2:40 pm, Room 324/325

Session: Electron and Photon Spectroscopies
Presenter: C.M. Woodbridge, Hillsdale College
Authors: C.M. Woodbridge, Hillsdale College
D. Kemp, Hillsdale College
D.L. Pugmire, Los Alamos National Laboratory
M.A. Langell, University of Nebraska, Lincoln
Correspondent: Click to Email
Ab initio methods have been used to model the vibrational spectrum of cyclopentadienyl (Cp), a fragment obtained from the decomposition of metallocenes, adsorbed on various substrates. In the present work, the adsorbate-substrate system was modeled using a single atom as the substrate. Vibrational frequencies, bond lengths, and bonding energies for complexes of the form [Mn@super+@Cp@super-@]@supern-1@ where M=Ag, Ni, and Si have been computed. The complexes were constructed to model two different orientations of the adsorbed Cp ring: one where the plane of the Cp ring is parallel to the surface normal and the other where the plane is perpendicular to the surface normal. The computed vibrational frequencies have been compared to vibrational losses observed in HREEL spectra of Cp, produced from the decomposition of nickelocene, adsorbed the Ag(100), Ni(100), and Si(111)-7x7 substrates. Despite the relative simplicity of the model, the calculated vibrational frequencies are in good agreement with the HREEL spectra.