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

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:
; ; ;  [1]
  1. Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala 75120 (Sweden)
Publication Date:
OSTI Identifier:
22253365
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
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