Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5396001 | Journal of Electron Spectroscopy and Related Phenomena | 2014 | 8 Pages |
Abstract
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(1Â 1Â 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 1.2Â eV below the Fermi-level, while there is no significant charge transfer into the molecule and the CuPc LUMO remains unoccupied on the Au(1Â 1Â 0) surface.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Daniel Lüftner, Matus Milko, Sophia Huppmann, Markus Scholz, Nam Ngyuen, Michael WieÃner, Achim Schöll, Friedrich Reinert, Peter Puschnig,