The Library
Direct experimental evidence for substrate adatom incorporation into a molecular overlayer
Tools
Tools
Tools
Mousley, Philip J., Rochford, Luke A., Ryan, Paul T. P., Blowey, Philip J., Lawrence, James M., Duncan, David A., Hussain, Hadeel, Sohail, Billal S., Lee, Tien-Lin, Bell, Gavin R., Costantini, Giovanni, Maurer, Reinhard J., Nicklin, Christopher and Woodruff, D. P. (2022) Direct experimental evidence for substrate adatom incorporation into a molecular overlayer. The Journal of Physical Chemistry C, 126 (16). pp. 7346-7355. doi:10.1021/acs.jpcc.2c01432 ISSN 1932-7455.
|
PDF
WRAP-Direct-experimental-evidence-substrate-adatom-incorporation-2022.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution 4.0. Download (4Mb) | Preview |
Official URL: https://doi.org/10.1021/acs.jpcc.2c01432
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.
| Item Type: | Journal Article | |||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics Q Science > QH Natural history T Technology > TA Engineering (General). Civil engineering (General) |
|||||||||||||||||||||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre |
|||||||||||||||||||||||||||
| SWORD Depositor: | Library Publications Router | |||||||||||||||||||||||||||
| Library of Congress Subject Headings (LCSH): | Scanning tunneling microscopy, Surfaces, X-ray diffraction imaging, Low energy electron diffraction, Grenz rays, X-ray photoelectron spectroscopy | |||||||||||||||||||||||||||
| Journal or Publication Title: | The Journal of Physical Chemistry C | |||||||||||||||||||||||||||
| Publisher: | American Chemical Society (ACS) | |||||||||||||||||||||||||||
| ISSN: | 1932-7455 | |||||||||||||||||||||||||||
| Official Date: | 28 April 2022 | |||||||||||||||||||||||||||
| Dates: |
|
|||||||||||||||||||||||||||
| Volume: | 126 | |||||||||||||||||||||||||||
| Number: | 16 | |||||||||||||||||||||||||||
| Page Range: | pp. 7346-7355 | |||||||||||||||||||||||||||
| DOI: | 10.1021/acs.jpcc.2c01432 | |||||||||||||||||||||||||||
| Status: | Peer Reviewed | |||||||||||||||||||||||||||
| Publication Status: | Published | |||||||||||||||||||||||||||
| Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||||||||||||||
| Copyright Holders: | Copyright © 2022 The Authors. Published by American Chemical Society | |||||||||||||||||||||||||||
| Date of first compliant deposit: | 3 May 2022 | |||||||||||||||||||||||||||
| Date of first compliant Open Access: | 4 May 2022 | |||||||||||||||||||||||||||
| RIOXX Funder/Project Grant: |
|
|||||||||||||||||||||||||||
| Related URLs: |
Request changes or add full text files to a record
Repository staff actions (login required)
 |
View Item |
Downloads
Downloads per month over past year
