The vibrational structure of benzene adsorbed on Si(001)

Markus Staufer; Uwe Birkenheuer; Thomas Belling; Folke Nörtemann; Notker Rösch; Wolf Widdra; Krassimir L. Kostov; Thomas Moritz; Dietrich Menzel

doi:10.1063/1.480816

The vibrational structure of benzene adsorbed on Si(001)

Markus Staufer, Uwe Birkenheuer, Thomas Belling, Folke Nörtemann, Notker Rösch, Wolf Widdra, Krassimir L. Kostov, Thomas Moritz, Dietrich Menzel

Technical University of Munich

Research output: Contribution to journal › Article › peer-review

30 Scopus citations

Abstract

High resolution electron energy loss spectroscopy (HREELS) measurements and density functional model cluster calculations are presented to clarify the vibrational structure of the adsorption system C₆H₆/Si(001). All vibrational modes of the adsorption complex, which previously was identified to exhibit a cyclohexadiene-like structure, have been calculated and characterized according to the motion of the different atoms of the adsorption complex. Special emphasis is placed on the low-frequency modes. The coupling between the adsorbate and the substrate modes is analyzed with the help of a model that represents various limiting situations. Different coupling variants are found to apply to different collective modes of the adsorbate. The A₁ and B₁ modes can be described rather well by a model that only encompasses the adsorbate and the Si dimer underneath; for the A₂ and B₂ modes a frozen substrate description of the adsorption complex is more appropriate.

Original language	English
Pages (from-to)	2498-2506
Number of pages	9
Journal	Journal of Chemical Physics
Volume	112
Issue number	5
DOIs	https://doi.org/10.1063/1.480816
State	Published - 1 Feb 2000

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abstract = "High resolution electron energy loss spectroscopy (HREELS) measurements and density functional model cluster calculations are presented to clarify the vibrational structure of the adsorption system C6H6/Si(001). All vibrational modes of the adsorption complex, which previously was identified to exhibit a cyclohexadiene-like structure, have been calculated and characterized according to the motion of the different atoms of the adsorption complex. Special emphasis is placed on the low-frequency modes. The coupling between the adsorbate and the substrate modes is analyzed with the help of a model that represents various limiting situations. Different coupling variants are found to apply to different collective modes of the adsorbate. The A1 and B1 modes can be described rather well by a model that only encompasses the adsorbate and the Si dimer underneath; for the A2 and B2 modes a frozen substrate description of the adsorption complex is more appropriate.",

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AU - Staufer, Markus

AU - Birkenheuer, Uwe

AU - Belling, Thomas

AU - Nörtemann, Folke

AU - Rösch, Notker

AU - Widdra, Wolf

AU - Kostov, Krassimir L.

AU - Moritz, Thomas

AU - Menzel, Dietrich

PY - 2000/2/1

Y1 - 2000/2/1

N2 - High resolution electron energy loss spectroscopy (HREELS) measurements and density functional model cluster calculations are presented to clarify the vibrational structure of the adsorption system C6H6/Si(001). All vibrational modes of the adsorption complex, which previously was identified to exhibit a cyclohexadiene-like structure, have been calculated and characterized according to the motion of the different atoms of the adsorption complex. Special emphasis is placed on the low-frequency modes. The coupling between the adsorbate and the substrate modes is analyzed with the help of a model that represents various limiting situations. Different coupling variants are found to apply to different collective modes of the adsorbate. The A1 and B1 modes can be described rather well by a model that only encompasses the adsorbate and the Si dimer underneath; for the A2 and B2 modes a frozen substrate description of the adsorption complex is more appropriate.

AB - High resolution electron energy loss spectroscopy (HREELS) measurements and density functional model cluster calculations are presented to clarify the vibrational structure of the adsorption system C6H6/Si(001). All vibrational modes of the adsorption complex, which previously was identified to exhibit a cyclohexadiene-like structure, have been calculated and characterized according to the motion of the different atoms of the adsorption complex. Special emphasis is placed on the low-frequency modes. The coupling between the adsorbate and the substrate modes is analyzed with the help of a model that represents various limiting situations. Different coupling variants are found to apply to different collective modes of the adsorbate. The A1 and B1 modes can be described rather well by a model that only encompasses the adsorbate and the Si dimer underneath; for the A2 and B2 modes a frozen substrate description of the adsorption complex is more appropriate.

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The vibrational structure of benzene adsorbed on Si(001)

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