Preprint

FZJ-2025-02324

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Momentum-space imaging of σ-orbitals for chemical analysis

Haags, A.FZJ* ; Yang, X. ; Egger, L. ; Brandstetter, D. ; Kirschner, H. ; Bocquet, F. C. ; Koller, G. ; Gottwald, A. ; Richter, M. ; Gottfried, J. M. ; Ramsey, M. G. ; Puschnig, P. (Corresponding author) ; Soubatch, S. (Corresponding author)FZJ* ; Tautz, F. S.FZJ*

2021
arXiv

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Please use a persistent id in citations: doi:10.48550/ARXIV.2111.00250

Abstract: Tracing the modifications of molecules in surface chemical reactions benefits from the possibility to image their orbitals. While delocalized frontier orbitals with π-character are imaged routinely with photoemission orbital tomography, they are not always sensitive to local chemical modifications, particularly the making and breaking of bonds at the molecular periphery. For such bonds, σ-orbitals would be far more revealing. Here, we show that these orbitals can indeed be imaged in a remarkably broad energy range, and that the plane wave approximation, an important ingredient of photoemission orbital tomography, is also well fulfilled for these orbitals. This makes photoemission orbital tomography a unique tool for the detailed analysis of surface chemical reactions. We demonstrate this by identifying the reaction product of a dehalogenation and cyclodehydrogenation reaction.

Keyword(s): Chemical Physics (physics.chem-ph) ; Mesoscale and Nanoscale Physics (cond-mat.mes-hall) ; FOS: Physical sciences

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Contributing Institute(s):

1. Quantum Nanoscience (PGI-3)

Research Program(s):

1. 5213 - Quantum Nanoscience (POF4-521) (POF4-521)

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