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Lüder J, Eriksson O, Sanyal B, et al. Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections. J Chem Phys. 2014;140(12):124711doi: 10.1063/1.4868139.
Lüder, J., Eriksson, O., Sanyal, B., & Brena, B. (2014). Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections. The Journal of chemical physics, 140(12), 124711. https://doi.org/10.1063/1.4868139
Lüder, Johann, et al. "Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections." The Journal of chemical physics vol. 140,12 (2014): 124711. doi: https://doi.org/10.1063/1.4868139
Lüder J, Eriksson O, Sanyal B, Brena B. Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections. J Chem Phys. 2014 Mar 28;140(12):124711. doi: 10.1063/1.4868139. PMID: 24697474.
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J Chem Phys. 2014 Mar 28;140(12):124711. doi: 10.1063/1.4868139.

Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections.

The Journal of chemical physics

Johann Lüder, Olle Eriksson, Biplab Sanyal, Barbara Brena

Affiliations

  1. Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala 75120, Sweden.

PMID: 24697474 DOI: 10.1063/1.4868139

Abstract

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 μB 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.

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