التفاصيل البيبلوغرافية
| العنوان: |
Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections. |
| المؤلفون: |
Lüder, Johann, Eriksson, Olle, Sanyal, Biplab, Brena, Barbara |
| المصدر: |
Journal of Chemical Physics; 3/28/2014, Vol. 140 Issue 12, p124711-1-124711-7, 7p, 4 Diagrams, 2 Charts, 2 Graphs |
| مصطلحات موضوعية: |
PHTHALOCYANINES, VAN der Waals forces, DENSITY functional theory, GOLD spectra, MAGNETIC moments, SCANNING tunneling microscopy, CHARGE density waves |
| مستخلص: |
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. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
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