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Donor-acceptor co-adsorption ratio controls structure and electronic properties of two-dimensional alkali-organic networks on Ag(100)
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Sohail, B., Blowey, P. J., Rochford, L. A., Ryan, P. T. P., Duncan, D. A., Lee, T.-L., Starrs, P., Costantini, G., Woodruff, D. P. and Maurer, R. J. (2023) Donor-acceptor co-adsorption ratio controls structure and electronic properties of two-dimensional alkali-organic networks on Ag(100). The Journal of Physical Chemistry C, 127 (5). pp. 2716-2727. doi:10.1021/acs.jpcc.2c08688 ISSN 1932-7447.
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Official URL: https://doi.org/10.1021/acs.jpcc.2c08688
Abstract
The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical electron acceptor molecule TCNQ (7,7,8,8-tetracyanoquinodimethane) on the Ag(100) surface. Several coadsorption phases were characterised by scanning tunnelling microscopy, low energy electron diffraction, and soft-X-ray photoelectron spectroscopy. Quantitative structural data were obtained using normal incidence X-ray standing wave (NIXSW) measurements and compared with the results of density functional theory (DFT) calculations using several different methods of dispersion correction. Generally good agreement between theory and experiment was achieved for the quantitative structures, albeit with prediction of the alkali atom heights being challenging for some methods. The adsorption structures depend sensitively on the interplay of molecule-metal charge transfer and long-range dispersion forces, which are controlled by the composition ratio between alkali atoms and TCNQ. The large difference in atomic size between K and Cs has negligible effects on stability, whereas increasing the ratio of K:TCNQ from 1:4 to 1:1 leads to a weakening of molecule-metal interaction strength in favour of stronger ionic bonds within the two-dimensional alkali-organic network. A strong dependence of the work function on the alkali donor-TCNQ acceptor co-adsorption ratio is predicted.
Item Type: | Journal Article | |||||||||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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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): | Adsorption, Density functionals , Surface chemistry, Interfaces (Physical sciences) | |||||||||||||||
Journal or Publication Title: | The Journal of Physical Chemistry C | |||||||||||||||
Publisher: | American Chemical Society | |||||||||||||||
ISSN: | 1932-7447 | |||||||||||||||
Official Date: | 9 February 2023 | |||||||||||||||
Dates: |
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Volume: | 127 | |||||||||||||||
Number: | 5 | |||||||||||||||
Page Range: | pp. 2716-2727 | |||||||||||||||
DOI: | 10.1021/acs.jpcc.2c08688 | |||||||||||||||
Status: | Peer Reviewed | |||||||||||||||
Publication Status: | Published | |||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||
Date of first compliant deposit: | 16 January 2023 | |||||||||||||||
Date of first compliant Open Access: | 13 February 2023 | |||||||||||||||
RIOXX Funder/Project Grant: |
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