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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2307.12500 |
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| _version_ | 1866910978433613824 |
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| author | Niki, Kaori Asano, Rena Sakanoue, Ryuji Hagiwara, Manabu Mimura, Kazushi |
| author_facet | Niki, Kaori Asano, Rena Sakanoue, Ryuji Hagiwara, Manabu Mimura, Kazushi |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2307_12500 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Photoemission Orbital Tomography Using Robust Sparse PhaseLift Niki, Kaori Asano, Rena Sakanoue, Ryuji Hagiwara, Manabu Mimura, Kazushi Materials Science Information Theory Signal Processing Chemical Physics Quantum Physics 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. |
| title | Photoemission Orbital Tomography Using Robust Sparse PhaseLift |
| topic | Materials Science Information Theory Signal Processing Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2307.12500 |