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The structure of VOPc on Cu(111) : does V=O point up, or down, or both?
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Blowey, Phil J., Maurer, Reinhard J., Rochford, Luke A., Duncan, D. A., Kang, J-H., Warr, Daniel, Ramadan, A. J., Lee, T.-L., Thakur, P. K., Costantini, G., Reuter, K. and Woodruff, D. P. (2018) The structure of VOPc on Cu(111) : does V=O point up, or down, or both? The Journal of Physical Chemistry C, 123 (13). pp. 8101-8111. doi:10.1021/acs.jpcc.8b07530 ISSN 1932-7447.
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Official URL: https://doi.org/10.1021/acs.jpcc.8b07530
Abstract
The local structure of the non-planar phthalocyanine, vanadyl phthalocyanine (VOPc), adsorbed on Cu(111) at a coverage of approximately one half of a saturated molecular layer, has been investigated by a combination of normal-incidence X-ray standing waves (NIXSW), scanned-energy mode photoelectron diffraction (PhD) and density-functional theory (DFT), complemented by scanning tunnelling microscopy (STM). Qualitative assessment of the NIXSW data clearly shows that both ‘up’ and ‘down’ orientations of the molecule (with V=O pointing out of, and into, the surface) must coexist on the surface. O 1s PhD proves to be inconclusive regarding the molecular orientation. DFT calculations, using two different dispersion correction schemes, show good quantitative agreement with the NIXSW structural results for equal co-occupation of the two different molecular orientations and clearly favour the Many Body Dispersion (MBD) method to deal with long-range dispersion forces. The calculated relative adsorption energies of the differently-oriented molecules at the lowest coverage show a strong preference for the ‘up’ orientation, but at higher local coverages, this energetic difference decreases and mixed orientation phases are almost energetically equivalent to pure ‘up’ oriented phases. DFT-based Tersoff-Hamann simulations of STM topographs for the two orientations cast some light on the extent to which such images provide a reliable guide to molecular orientation.
Item Type: | Journal Article | ||||||||||||||||||
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Subjects: | Q Science > QC Physics T Technology > TP Chemical technology |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
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Library of Congress Subject Headings (LCSH): | Phthalocyanines, Photovoltaic cells | ||||||||||||||||||
Journal or Publication Title: | The Journal of Physical Chemistry C | ||||||||||||||||||
Publisher: | American Chemical Society | ||||||||||||||||||
ISSN: | 1932-7447 | ||||||||||||||||||
Official Date: | 12 October 2018 | ||||||||||||||||||
Dates: |
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Volume: | 123 | ||||||||||||||||||
Number: | 13 | ||||||||||||||||||
Page Range: | pp. 8101-8111 | ||||||||||||||||||
DOI: | 10.1021/acs.jpcc.8b07530 | ||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||
Date of first compliant deposit: | 10 January 2019 | ||||||||||||||||||
Date of first compliant Open Access: | 15 January 2019 | ||||||||||||||||||
RIOXX Funder/Project Grant: |
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