Electronic structure of benzene adsorbed on single-domain Si(001)-(2 × 1): A combined experimental and theoretical study

Gokhale S, Trischberger P, Menzel D, Widdra W, Dröge H, Steinrück HP, Birkenheuer U, Gutdeutsch U, Rösch N (1998)

Publication Type: Journal article, Original article

Publication year: 1998

Journal

Journal of Chemical Physics AIP Publishing

Original Authors: Gokhale S., Trischberger P., Menzel D., Widdra W., Droge H., Steinrück H.-P., Birkenheuer U., Gutdeutsch U., Rosch N.

Publisher: American Institute of Physics (AIP)

Book Volume: 108

Pages Range: 5554-5564

Journal Issue: 13

URI: https://www.scopus.com/record/display.uri?eid=2-s2.0-0001197411&origin=inward

Abstract

Benzene adsorption on a single-domain Si(001)-(2 × 1) surface has been studied by thermal desorption spectroscopy (TPD) and angle-resolved photoelectron spectroscopy (ARUPS) using linearly polarized synchrotron radiation. Angle-resolved photoemission spectra for the saturated benzene layer exhibit well-defined polarization and azimuthal dependencies compatible with a flat-lying benzene molecule with local C symmetry. Based on these results two structure models are proposed. First-principles density functional cluster calculations have been performed for each of these structures. Total energy minimization and a detailed comparison of the experimental ARUPS spectra with the one-particle spectra of the model clusters leads to a 1,4-cyclohexadienelike adsorption complex with a flat-lying benzene molecule which is di-σ bonded to the two dangling bonds of a single Si-Si surface dimer. Especially, one of the unoccupied 1e (π*) orbitals of the free benzene molecule shifts down (by about 3 eV) and evolves into the highest occupied molecular orbital (HOMO) of the chemisorbed molecule. © 1998 American Institute of Physics.

Authors with CRIS profile

Hans-Peter Steinrück Lehrstuhl für Physikalische Chemie II

Involved external institutions

Technische Universität München (TUM) DE Germany (DE) Julius-Maximilians-Universität Würzburg DE Germany (DE)

How to cite

APA:

Gokhale, S., Trischberger, P., Menzel, D., Widdra, W., Dröge, H., Steinrück, H.-P.,... Rösch, N. (1998). Electronic structure of benzene adsorbed on single-domain Si(001)-(2 × 1): A combined experimental and theoretical study. Journal of Chemical Physics, 108(13), 5554-5564.

MLA:

Gokhale, S., et al. "Electronic structure of benzene adsorbed on single-domain Si(001)-(2 × 1): A combined experimental and theoretical study." Journal of Chemical Physics 108.13 (1998): 5554-5564.

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