Adsorption and Intermolecular Interaction of Cobalt Phthalocyanine on CoO(111) Ultrathin Films: An STM and DFT Study
Schmitt T, Ferstl P, Hammer L, Schneider MA, Redinger J (2017)
Publication Language: English
Publication Status: Published
Publication Type: Journal article
Publication year: 2017
Journal
Publisher: AMER CHEMICAL SOC
Book Volume: 121
Pages Range: 2889-2895
Journal Issue: 5
Abstract
We investigate the adsorption of cobalt phthalocyanine (CoPc) molecules on a thin layer of cobalt oxide grown on Ir(100). To that end we compare the results of low-temperature scanning tunneling microscopy (STM) with those of ab initio density functional theory (DFT) calculations and reveal the adsorption geometry. We find that the CoPc molecules lie flat on the surface and that their central cobalt atom forms a chemical bond to a substrate oxygen ion. However, this bond contributes only modestly to the adsorption energy, while van der Waals forces dominate the potential landscape and determine to a large extent the geometry as well as the distortion of substrate and molecule. Furthermore, they lead to attractive molecule-molecule interactions at higher molecular coverages. The DFT calculations predict energetic positions of the molecular orbitals, which are compared to scanning tunneling spectroscopy (STS) measurements.
Authors with CRIS profile
Pascal Ferstl
Professur für Experimentalphysik
Lutz Hammer
Lehrstuhl für Festkörperphysik
Alexander Schneider
Professur für Experimentalphysik
Involved external institutions
Austria (AT)How to cite
APA:
Schmitt, T., Ferstl, P., Hammer, L., Schneider, M.A., & Redinger, J. (2017). Adsorption and Intermolecular Interaction of Cobalt Phthalocyanine on CoO(111) Ultrathin Films: An STM and DFT Study. Journal of Physical Chemistry C, 121(5), 2889-2895. https://doi.org/10.1021/acs.jpcc.6b12337
MLA:
Schmitt, Tobias, et al. "Adsorption and Intermolecular Interaction of Cobalt Phthalocyanine on CoO(111) Ultrathin Films: An STM and DFT Study." Journal of Physical Chemistry C 121.5 (2017): 2889-2895.
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