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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.show moreshow less

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Metadaten
Author: Daniel Lüftner, Matus Milko, Sophia Huppmann, Markus Scholz, Nam Ngyuen, Michael Wießner, Achim Schöll, Friedrich Reinert, Peter Puschnig
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:http://www.ncbi.nlm.nih.gov/pubmed?term=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):License LogoCC BY-NC-ND: Creative-Commons-Lizenz: Namensnennung, Nicht kommerziell, Keine Bearbeitung