Optical spectra of two-dimensional butadiene iron tricarbonyl in the adsorbed state

B. Vennemann, R. Marx, and H.-J. Freund
Phys. Rev. B 35, 4060 – Published 15 March 1987

Abstract

We use optical remission spectroscopy to investigate the orientation of physisorbed C4H6Fe(CO)3 [butadiene iron tricarbonyl (BIT)] with respect to the surface of a boron nitride substrate. Remission spectroscopy reveals a structured spectrum in the uvvisible spectral range consisting of several distinct bands. The energy positions and relative intensities of these bands can be utilized to describe the orientation of the BIT molecules relative to the substrate surface. To this end we perform complete neglect of differential overlap model calculations on the basis of two preferential orientations. The BIT molecule is assumed to be oriented either with its three CO ligands (BIT-I) or with its butadiene ligand (BIT-II) towards the substrate surface. Comparison of the calculated results with the experimental spectrum suggests that the molecule assumes the BIT-II configuration when adsorbed on boron nitride.

  • Received 15 September 1986

DOI:https://doi.org/10.1103/PhysRevB.35.4060

©1987 American Physical Society

Authors & Affiliations

B. Vennemann and R. Marx

  • Labor für Tieftemperaturphysik, Universitat Duisburg, Lotharstrasse 1, D-4100 Duisburg 1, Federal Republic of Germany

H.-J. Freund

  • Institut für Physikalische und Theoretische Chemie, Universitat Erlangen-Nürnberg, Egerlandstrasse 3, D-8520 Erlangen, Federal Republic of Germany

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Vol. 35, Iss. 8 — 15 March 1987

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