Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

The Journal of Chemical Physics
Moritz MüllerKarsten Reuter

Abstract

We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically extracted to analyze the self-assembly behavior of this basic building block to porphyrin-based metal-organic nanostructures. This analysis reveals a surprising importance of substrate-mediated van der Waals interactions between 2H-P molecules, in contrast to negligible direct dispersive interactions. The resulting net repulsive interactions rationalize the experimentally observed tendency for single molecule adsorption.

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Citations

Jan 4, 2017·Physical Chemistry Chemical Physics : PCCP·Manjusha Chugh, Madhav Ranganathan
Dec 14, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Reinhard J Maurer, Karsten Reuter
Apr 11, 2019·Physical Chemistry Chemical Physics : PCCP·Irina V Chernyshova, Sathish Ponnurangam
Apr 2, 2019·Beilstein Journal of Nanotechnology·Luiza Buimaga-Iarinca, Cristian Morari
Oct 17, 2018·Nanomaterials·Mikołaj LewandowskiAdam Kiejna
Jun 4, 2017·The Journal of Chemical Physics·Katharina DillerKarsten Reuter
Mar 10, 2019·The Journal of Chemical Physics·D A DuncanF Allegretti
Jan 23, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Benedikt KleinReinhard Maurer
Mar 9, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Benedikt P KleinReinhard J Maurer
Apr 21, 2021·Physical Chemistry Chemical Physics : PCCP·Oliver T HofmannReinhard J Maurer
Apr 13, 2019·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·P J BloweyD P Woodruff
May 18, 2017·Journal of Chemical Theory and Computation·Katharina Doblhoff-DierGeert-Jan Kroes

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