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Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 12, 124711- p.Article in journal (Refereed) Published
Abstract [en]

We have studied the adsorption of copper-phthalocyanine on Au(111) by means of van der Waals corrected density functional theory using the Tkatchenko-Scheffler method. We have compared the element and site resolved adsorption distances to recent experimental normal-incident X-ray standing wave measurements. The measured adsorption distances could be reproduced within a deviation of 1% for the Cu atom, 1% for the C atoms, and 2% for the N atoms. The molecule was found to have a magnetic moment of 1 mu(B) distributed over the Cu and the N atoms of the pyrrole ring. Simulated scanning tunnel microscopy images based on the total and on the spin-resolved differential charge densities are provided for bias voltages of - 1.45 and 1.45 eV.

Place, publisher, year, edition, pages
2014. Vol. 140, no 12, 124711- p.
National Category
Subatomic Physics
Identifiers
URN: urn:nbn:se:uu:diva-224917DOI: 10.1063/1.4868139ISI: 000334169000062OAI: oai:DiVA.org:uu-224917DiVA: diva2:720166
Available from: 2014-05-28 Created: 2014-05-23 Last updated: 2017-12-05Bibliographically approved

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Lüder, JohannEriksson, OlleSanyal, BiplabBrena, Barbara

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