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

Lüder, Johann; Eriksson, Olle; Sanyal, Biplab; Brena, Barbara

doi:10.1063/1.4868139

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

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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 μ{sub 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.

Authors:

Lüder, Johann; Eriksson, Olle; Sanyal, Biplab; Brena, Barbara ^[1]

Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala 75120 (Sweden)

Publication Date:: Fri Mar 28 00:00:00 EDT 2014

OSTI Identifier:: 22253365

Resource Type:: Journal Article

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 140; Journal Issue: 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; CHARGE DENSITY; COPPER COMPLEXES; DENSITY FUNCTIONAL METHOD; ELECTRIC POTENTIAL; MAGNETIC MOMENTS; MICROSCOPY; PHTHALOCYANINES; PYRROLES; SIMULATION; VAN DER WAALS FORCES; X RADIATION

Citation Formats


                    Lüder, Johann, Eriksson, Olle, Sanyal, Biplab, and Brena, Barbara. Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections.  United States: N. p., 2014. 
        Web.  doi:10.1063/1.4868139.

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                    Lüder, Johann, Eriksson, Olle, Sanyal, Biplab, & Brena, Barbara. Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections.  United States.  https://doi.org/10.1063/1.4868139

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                    Lüder, Johann, Eriksson, Olle, Sanyal, Biplab, and Brena, Barbara. 2014.  
        "Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections".  United States.  https://doi.org/10.1063/1.4868139.

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@article{osti_22253365,

  title        = {Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections},

  author       = {Lüder, Johann and Eriksson, Olle and Sanyal, Biplab and Brena, Barbara},

  abstractNote = {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 μ{sub 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.},

  doi          = {10.1063/1.4868139},

  url          = {https://www.osti.gov/biblio/22253365},
  journal      = {Journal of Chemical Physics},

  issn         = {0021-9606},

  number       = 12,

  volume       = 140,

  place        = {United States},

  year         = {Fri Mar 28 00:00:00 EDT 2014},

  month        = {Fri Mar 28 00:00:00 EDT 2014}

}

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