CuPc/Au(1 1 0): Determination of the azimuthal alignment by a combination of angle-resolved photoemission and density functional theory
Please always quote using this URN: urn:nbn:de:bvb:20-opus-120986
- Here we report on a combined experimental and theoretical study on the structural and electronic properties of a monolayer of Copper-Phthalocyanine (CuPc) on the Au(1 1 0) surface. Low-energy electron diffraction reveals a commensurate overlayer unit cell containing one adsorbate species. The azimuthal alignment of the CuPc molecule is revealed by comparing experimental constant binding energy (kxky)-maps using angle-resolved photoelectron spectroscopy with theoretical momentum maps of the free molecule's highest occupied molecular orbitalHere we report on a combined experimental and theoretical study on the structural and electronic properties of a monolayer of Copper-Phthalocyanine (CuPc) on the Au(1 1 0) surface. Low-energy electron diffraction reveals a commensurate overlayer unit cell containing one adsorbate species. The azimuthal alignment of the CuPc molecule is revealed by comparing experimental constant binding energy (kxky)-maps using angle-resolved photoelectron spectroscopy with theoretical momentum maps of the free molecule's highest occupied molecular orbital (HOMO). This structural information is confirmed by total energy calculations within the framework of van-der-Waals corrected density functional theory. The electronic structure is further analyzed by computing the molecule-projected density of states, using both a semi-local and a hybrid exchange-correlation functional. In agreement with experiment, the HOMO is located about 1.2 eV below the Fermi-level, while there is no significant charge transfer into the molecule and the CuPc LUMO remains unoccupied on the Au(1 1 0) surface.…
Author: | Daniel Lüftner, Matus Milko, Sophia Huppmann, Markus Scholz, Nam Ngyuen, Michael Wießner, Achim Schöll, Friedrich Reinert, Peter Puschnig |
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URN: | urn:nbn:de:bvb:20-opus-120986 |
Document Type: | Journal article |
Faculties: | Fakultät für Physik und Astronomie / Physikalisches Institut |
Language: | English |
Parent Title (English): | Journal of Electron Spectroscopy and Related Phenomena |
ISSN: | 0368-2048 |
Year of Completion: | 2014 |
Volume: | 195 |
Pagenumber: | 293-300 |
Source: | Journal of Electron Spectroscopy and Related Phenomena 195 (2014) 293–300. http://dx.doi.org/10.1016/j.elspec.2014.06.002 |
DOI: | https://doi.org/10.1016/j.elspec.2014.06.002 |
Pubmed Id: | https://pubmed.ncbi.nlm.nih.gov/25284953 |
Dewey Decimal Classification: | 6 Technik, Medizin, angewandte Wissenschaften / 61 Medizin und Gesundheit / 610 Medizin und Gesundheit |
Tag: | angle-resolved photoemission spectroscopy; organic molecule; organic–metal interface density functional theory |
Release Date: | 2016/02/16 |
Licence (German): | CC BY-NC-ND: Creative-Commons-Lizenz: Namensnennung, Nicht kommerziell, Keine Bearbeitung |