Multiple scattering approach to photoemission from the highest occupied molecular orbital of pentacene
| Autor: | Peter Krüger, Naoki Komiya, Keisuke Hatada, Takashi Fujikawa, Kaori Niki, Fukiko Ota |
|---|---|
| Přispěvatelé: | Graduate School of Advanced Integration Science, Chiba University, Institut de Physique de Rennes ( IPR ), Université de Rennes 1 ( UR1 ), Université de Rennes ( UNIV-RENNES ) -Université de Rennes ( UNIV-RENNES ) -Centre National de la Recherche Scientifique ( CNRS ), Institut de Physique de Rennes (IPR), Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Plane wave
Ab initio Angle-resolved photoemission spectroscopy 02 engineering and technology 01 natural sciences Molecular physics symbols.namesake 0103 physical sciences Molecular orbital 2010 MSC: 00-01 99-00 Physical and Theoretical Chemistry 010306 general physics HOMO/LUMO Spectroscopy Physics Radiation Condensed matter physics Scattering Charge density 021001 nanoscience & nanotechnology Condensed Matter Physics ARPES Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials [ PHYS.PHYS.PHYS-CHEM-PH ] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] Fourier transform Multiple scattering symbols [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] 0210 nano-technology |
| Zdroj: | Journal of Electron Spectroscopy and Related Phenomena Journal of Electron Spectroscopy and Related Phenomena, Elsevier, 2017, 220, pp.21-24. 〈10.1016/j.elspec.2017.04.002〉 Journal of Electron Spectroscopy and Related Phenomena, 2017, 220, pp.21-24. ⟨10.1016/j.elspec.2017.04.002⟩ Journal of Electron Spectroscopy and Related Phenomena, Elsevier, 2017, 220, pp.21-24. ⟨10.1016/j.elspec.2017.04.002⟩ |
| ISSN: | 0368-2048 |
| DOI: | 10.1016/j.elspec.2017.04.002〉 |
| Popis: | International audience; Angle resolved photoemission spectroscopy (ARPES) gives detailed information about the surface electronic structures and oriented molecules. In the so-called orbital tomography method, the ARPES intensity is obtained by a simple Fourier transform of the initial state molecular orbital. While this method has given good results for a number of π-orbital systems, it is known to have strong limitations because the final state is approximated as a plane wave and thus photoelectron scattering is completely neglected. Here we propose an ARPES theory where the initial states are taken from a quantum chemistry method and the final states are calculated in multiple scattering theory. The initial molecular orbitals are reexpanded in a multi-site spherical wave basis and the multiple scattering potential is constructed from the ab initio charge density. These computations are performed algebraically using newly developed algorithms. The method is applied to pentance and the results are compared with the plane wave approximation. © 2017 |
| Databáze: | OpenAIRE |
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