A1 Refereed original research article in a scientific journal
Recoil lineshapes in hard X-ray photoelectron spectra of large molecules - free and anchored-on-surface 10-aminodecane-1-thiol
Authors: Kukk Edwin, Püttner Ralph, Simon Marc
Publisher: ROYAL SOC CHEMISTRY
Publication year: 2022
Journal: Physical Chemistry Chemical Physics
Journal name in source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Journal acronym: PHYS CHEM CHEM PHYS
Volume: 24
Issue: 17
First page : 10465
Last page: 10474
Number of pages: 10
ISSN: 1463-9076
eISSN: 1463-9084
DOI: https://doi.org/10.1039/d1cp05777d(external)
Web address : https://pubs.rsc.org/en/content/articlelanding/2022/CP/D1CP05777D(external)
Abstract
Core-level photoelectron spectroscopy of molecules presents unique opportunities but also challenges in the Hard X-ray Spectroscopy (HAXPES) realm. Here we focus on the manifestation of the photoelectron recoil effects in core-level photoemission spectra, using the independent normal-mode oscillators approach that allows to model and investigate the resulting recoil lineshapes for molecules of large sizes with only a slight computational effort. We model the recoil lineshape for N 1s and C 1s photoemission using the 10-aminodecane-1-thiol molecule as an example. It represents also a class of compounds commonly used in creating self-assembled monolayers (SAMs) on surfaces. Attachment of the -SH head group to the surface is modelled here in a simplified way by anchoring the sulfur atom of a single molecule. The effects of the orientation of photoemission in the molecular frame on the recoil lineshape of such anchored molecules are illustrated and discussed as a possible geometry probe. Time-evolution of the recoil excitations from the initial emission site across the entire molecule is also visualized.
Core-level photoelectron spectroscopy of molecules presents unique opportunities but also challenges in the Hard X-ray Spectroscopy (HAXPES) realm. Here we focus on the manifestation of the photoelectron recoil effects in core-level photoemission spectra, using the independent normal-mode oscillators approach that allows to model and investigate the resulting recoil lineshapes for molecules of large sizes with only a slight computational effort. We model the recoil lineshape for N 1s and C 1s photoemission using the 10-aminodecane-1-thiol molecule as an example. It represents also a class of compounds commonly used in creating self-assembled monolayers (SAMs) on surfaces. Attachment of the -SH head group to the surface is modelled here in a simplified way by anchoring the sulfur atom of a single molecule. The effects of the orientation of photoemission in the molecular frame on the recoil lineshape of such anchored molecules are illustrated and discussed as a possible geometry probe. Time-evolution of the recoil excitations from the initial emission site across the entire molecule is also visualized.
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