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arXiv · 2307.12500

Photoemission Orbital Tomography Using Robust Sparse PhaseLift

Kaori Niki·Rena Asano·Ryuji Sakanoue·Manabu Hagiwara·Kazushi Mimura
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Abstract

Photoemission orbital tomography (POT) from photoelectron momentum maps (PMMs) has enabled detailed analysis of the shape and energy of molecular orbitals in the adsorbed state. This study proposes a new POT method based on the PhaseLift. Molecular orbitals, including three-dimensional phases, can be identified from a single PMM by actively providing atomic positions and basis. Moreover, our method is robust to noise and can perfectly discriminate adsorption-induced molecular deformations with an accuracy of 0.05 [angstrom]. Our new method enables simultaneous analysis of the three-dimensional shapes of molecules and molecular orbitals and thus paves the way for advanced quantum-mechanical interpretation of adsorption-induced electronic state changes and photo-excited inter-molecular interactions.

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Kaori Niki, Rena Asano, Ryuji Sakanoue, Manabu Hagiwara, Kazushi Mimura. 2023-07-24. Photoemission Orbital Tomography Using Robust Sparse PhaseLift. https://doi.org/10.1021/acs.jpca.3c06506

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