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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Karhánek, David Hafner, Jürgen Bucko, Tomás |
| Description | Country affiliation: Austria Author Affiliation: Karhánek D ( Fakultät für Physik and Center for Computational Materials Science, Universität Wien, Sensengasse 8/12, A-1090 Wien, Austria.) |
| Abstract | The vibrational eigenstates of methane-thiol (CH(3)SH) and methane-thiolate (CH(3)S) in the gas phase and in dense monolayers adsorbed on the (111) surfaces of the Ni-group metals have been investigated within the framework of density-functional theory using generalized response and force-constant techniques. For isolated CH(3)SH good agreement of eigenfrequencies and intensities with the measured infrared spectra is achieved. For the CH(3)S radical, experimental information from laser-induced fluorescence spectroscopy is available only for selected eigenmodes. The theoretical predictions show reasonable agreement for the C-H deformation and C-S stretching modes, but predict much higher C-H stretching frequencies in better agreement with estimates based on the vibrational fine structure of the photoemission spectra. For methane-thiol monolayers on Ni(111) and Pt(111) the calculations predict stronger red-shifts of the S-H and C-S stretching modes than reported from high-resolution electron energy loss spectroscopy (HREELS) on condensed multilayers which average over the first layer adsorbed on the metal and further physisorbed molecular layers. For methane-thiolate monolayers the calculations predict modest blue-shifts of the C-H stretching and rocking modes and for the asymmetric C-H deformation modes. Red-shifts are predicted for the symmetric C-H deformation and for the C-S stretching modes. Reasonable agreement with HREELS is achieved. The increased differences between symmetric and asymmetric C-H stretching and deformation modes induced by the adsorption is a consequence of the strongly tilted adsorption geometries. |
| ISSN | 09538984 |
| e-ISSN | 1361648X |
| Journal | Journal of Physics: Condensed Matter |
| Issue Number | 26 |
| Volume Number | 22 |
| Language | English |
| Publisher | IOP Publishing |
| Publisher Date | 2010-07-07 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | Open |
| Subject Keyword | Free Radicals Chemistry Gases Nickel Spectrophotometry, Infrared Sulfhydryl Compounds Adsorption Models, Chemical Palladium Platinum Research Support, Non-u.s. Gov't Discipline Condensed Matter Physics |
| Content Type | Text |
| Resource Type | Article |
| Subject | Condensed Matter Physics Materials Science |
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