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Characterizing molecule–metal surface chemistry with ab initio simulation of X‑ray absorption and photoemission spectra
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Hall, Samuel J., Klein, Benedikt P. and Maurer, Reinhard J. (2023) Characterizing molecule–metal surface chemistry with ab initio simulation of X‑ray absorption and photoemission spectra. The Journal of Physical Chemistry C, 127 (4). pp. 1870-1880. doi:10.1021/acs.jpcc.2c06996 ISSN 1932-7455.
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Official URL: https://doi.org/10.1021/acs.jpcc.2c06996
Abstract
X-ray photoemission and X-ray absorption spectroscopy are important techniques to characterize chemical bonding at surfaces and are often used to identify the strength and nature of adsorbate–substrate interactions. In this study, we judge the ability of X-ray spectroscopic techniques to identify different regimes of chemical bonding at metal–organic interfaces. To achieve this, we sample different interaction strength regimes in a comprehensive and systematic way by comparing two topological isomers, azulene and naphthalene, adsorbed on three metal substrates with varying reactivity, namely the (111) facets of Ag, Cu, and Pt. Using density functional theory, we simulate core-level binding energies and X-ray absorption spectra of the molecular carbon species. The simulated spectra reveal three distinct characteristics based on the molecule-specific spectral features which we attribute to types of surface chemical bonding with varying strength. We find that weak physisorption only leads to minor changes compared to the gas-phase spectra, weak chemisorption leads to charge transfer and significant spectral changes, and strong chemisorption leads to a loss of the molecule-specific features in the spectra. The classification we provide is aimed at assisting interpretation of experimental X-ray spectra for complex metal–organic interfaces.
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 | ||||||||||||||||||
SWORD Depositor: | Library Publications Router | ||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Surface chemistry, Photoemission , Absorption spectra , Metal-organic frameworks | ||||||||||||||||||
Journal or Publication Title: | The Journal of Physical Chemistry C | ||||||||||||||||||
Publisher: | American Chemical Society | ||||||||||||||||||
ISSN: | 1932-7455 | ||||||||||||||||||
Official Date: | 2 February 2023 | ||||||||||||||||||
Dates: |
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Volume: | 127 | ||||||||||||||||||
Number: | 4 | ||||||||||||||||||
Page Range: | pp. 1870-1880 | ||||||||||||||||||
DOI: | 10.1021/acs.jpcc.2c06996 | ||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||
Date of first compliant deposit: | 9 February 2023 | ||||||||||||||||||
Date of first compliant Open Access: | 9 February 2023 | ||||||||||||||||||
RIOXX Funder/Project Grant: |
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