Issue 17, 2022

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
18 12 2021
Accepted
25 3 2022
First published
30 3 2022

Phys. Chem. Chem. Phys., 2022,24, 10465-10474

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

E. Kukk, R. Püttner and M. Simon, Phys. Chem. Chem. Phys., 2022, 24, 10465 DOI: 10.1039/D1CP05777D

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