DOI: 10.1063/1.475945. Electronic structure of benzene adsorbed on single-domain Si(001)-(2×1): A combined experimental and theoretical study

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

10.1063/1.475945

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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 C2v 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 1e2u (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.

Bibliography

Gokhale, S., Trischberger, P., Menzel, D., Widdra, W., DrÃ¶ge, H., SteinrÃ¼ck, H.-P., Birkenheuer, U., Gutdeutsch, U., & RÃ¶sch, N. (1998). Electronic structure of benzene adsorbed on single-domain Si(001)-(2Ã1): A combined experimental and theoretical study. The Journal of Chemical Physics, 108(13), 5554â5564.

Authors 9

S. Gokhale (first)
P. Trischberger (additional)
D. Menzel (additional)
W. Widdra (additional)
H. Dröge (additional)
H.-P. Steinrück (additional)
U. Birkenheuer (additional)
U. Gutdeutsch (additional)
N. Rösch (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:15 a.m.)
Deposited	1 year, 6 months ago (Feb. 11, 2024, 7:26 a.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 7:40 a.m.)
Issued	27 years, 4 months ago (April 1, 1998)
Published	27 years, 4 months ago (April 1, 1998)
Published Print	27 years, 4 months ago (April 1, 1998)

Funders 0

None

BibTeX

@article{Gokhale_1998, title={Electronic structure of benzene adsorbed on single-domain Si(001)-(2×1): A combined experimental and theoretical study}, volume={108}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.475945}, DOI={10.1063/1.475945}, number={13}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gokhale, S. and Trischberger, P. and Menzel, D. and Widdra, W. and Dröge, H. and Steinrück, H.-P. and Birkenheuer, U. and Gutdeutsch, U. and Rösch, N.}, year={1998}, month=apr, pages={5554–5564} }

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