Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections
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- Johann Lüder
- Uppsala University Department of Physics and Astronomy, , Box 516, Uppsala 75120, Sweden
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- Olle Eriksson
- Uppsala University Department of Physics and Astronomy, , Box 516, Uppsala 75120, Sweden
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- Biplab Sanyal
- Uppsala University Department of Physics and Astronomy, , Box 516, Uppsala 75120, Sweden
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- Barbara Brena
- Uppsala University Department of Physics and Astronomy, , Box 516, Uppsala 75120, Sweden
書誌事項
- 公開日
- 2014-03-28
- DOI
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- 10.1063/1.4868139
- 公開者
- AIP Publishing
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説明
<jats:p>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.</jats:p>
収録刊行物
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 140 (12), 2014-03-28
AIP Publishing