Refereed journal article or data article (A1)

Recoil lineshapes in hard X-ray photoelectron spectra of large molecules - free and anchored-on-surface 10-aminodecane-1-thiol




List of AuthorsKukk Edwin, Püttner Ralph, Simon Marc

PublisherROYAL SOC CHEMISTRY

Publication year2022

JournalPhysical Chemistry Chemical Physics

Journal name in sourcePHYSICAL CHEMISTRY CHEMICAL PHYSICS

Journal acronymPHYS CHEM CHEM PHYS

Volume number24

Issue number17

Start page10465

End page10474

Number of pages10

ISSN1463-9076

eISSN1463-9084

DOIhttp://dx.doi.org/10.1039/d1cp05777d

URLhttps://pubs.rsc.org/en/content/articlelanding/2022/CP/D1CP05777D


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.


Last updated on 2022-16-05 at 10:37