Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections
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
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.
IdentifiersURN: urn:nbn:se:uu:diva-224917DOI: 10.1063/1.4868139ISI: 000334169000062OAI: oai:DiVA.org:uu-224917DiVA: diva2:720166