Mousley, PJ, Rochford, LA, Ryan, PTP et al. (11 more authors) (2022) Direct Experimental Evidence for Substrate Adatom Incorporation into a Molecular Overlayer. The Journal of Physical Chemistry C, 126 (16). pp. 7346-7355. ISSN 1932-7447
Abstract
While the phenomenon of metal substrate adatom incorporation into molecular overlayers is generally believed to occur in several systems, the experimental evidence for this relies on the interpretation of scanning tunneling microscopy (STM) images, which can be ambiguous and provides no quantitative structural information. We show that surface X-ray diffraction (SXRD) uniquely provides unambiguous identification of these metal adatoms. We present the results of a detailed structural study of the Au(111)-F4TCNQ system, combining surface characterization by STM, low-energy electron diffraction, and soft X-ray photoelectron spectroscopy with quantitative experimental structural information from normal incidence X-ray standing wave (NIXSW) and SXRD, together with dispersion-corrected density functional theory (DFT) calculations. Excellent agreement is found between the NIXSW data and the DFT calculations regarding the height and conformation of the adsorbed molecule, which has a twisted geometry rather than the previously supposed inverted bowl shape. SXRD measurements provide unequivocal evidence for the presence and location of Au adatoms, while the DFT calculations show this reconstruction to be strongly energetically favored.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 The Authors. Published by American Chemical Society. This is an open access article under the terms of the Creative Commons Attribution License (CC-BY). |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Physics and Astronomy (Leeds) > Molecular & Nanoscale Physics |
Depositing User: | Symplectic Publications |
Date Deposited: | 17 May 2022 10:14 |
Last Modified: | 17 May 2022 10:14 |
Status: | Published |
Publisher: | American Chemical Society |
Identification Number: | 10.1021/acs.jpcc.2c01432 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:186914 |