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Deprotonated glycine on Cu(111) : quantitative structure determination by energy-scanned photoelectron diffraction
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Duncan, David A., Bradley, M. K. (Matthew K.), Unterberger, W. (Werner), Kreikemeyer-Lorenzo, D., Lerotholi, T. J., Robinson, Jim, Dr. and Woodruff, D. P. (2012) Deprotonated glycine on Cu(111) : quantitative structure determination by energy-scanned photoelectron diffraction. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Volume 116 (Number 18). pp. 9985-9995. doi:10.1021/jp300377x
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Official URL: http://dx.doi.org/10.1021/jp300377x
Abstract
The local adsorption site of the deprotonated simple amino acid glycine (glycinate) on Cu(111) has been investigated quantitatively by O 1s and N 1s energy-scanned photoelectron diffraction (PhD). The nitrogen atom is found to adsorb in a near-atop site with a Cu–N bond length of 2.02 ± 0.02 Å. However, based on the PhD data alone there is some ambiguity in the adsorption sites occupied by the oxygen atoms, although at least one of these atoms occupies a near-atop site with a Cu–O bond length of 2.00–2.02 ± 0.02–0.07 Å. Density functional theory (DFT) calculations have also been conducted on simple models (a low-coverage (3 × 3) phase of noninteracting molecules and a higher-coverage ordered (4 × 4) structure). The structural conclusions of the DFT calculations proved to be very sensitive to the use of different functionals and failed to resolve the structural ambiguity of the PhD analysis fully, but a single tridentate-bonding structural model appears to be most consistent with the PhD, DFT, and supporting spectroscopic information from previous studies.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Divisions: | Faculty of Science > Chemistry | ||||
| Journal or Publication Title: | The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter | ||||
| Publisher: | American Chemical Society | ||||
| ISSN: | 1932-7447 | ||||
| Official Date: | 2012 | ||||
| Dates: |
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| Volume: | Volume 116 | ||||
| Number: | Number 18 | ||||
| Page Range: | pp. 9985-9995 | ||||
| DOI: | 10.1021/jp300377x | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access |
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