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Interfacial charge rearrangement and intermolecular interactions : Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)
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Müller, Moritz, Diller, Katharina, Maurer, Reinhard J. and Reuter, Karsten (2016) Interfacial charge rearrangement and intermolecular interactions : Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111). Journal of Chemical Physics, 144 (2). 024701 . doi:10.1063/1.4938259 ISSN 0021-9606.
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Official URL: https://doi.org/10.1063/1.4938259
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.
Item Type: | Journal Article | |||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||
Library of Congress Subject Headings (LCSH): | Tetrapyrroles, Adsorption, Density functionals, Porphyrins, Nanostructures | |||||||||
Journal or Publication Title: | Journal of Chemical Physics | |||||||||
Publisher: | American Institute of Physics | |||||||||
ISSN: | 0021-9606 | |||||||||
Official Date: | January 2016 | |||||||||
Dates: |
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Volume: | 144 | |||||||||
Number: | 2 | |||||||||
Article Number: | 024701 | |||||||||
DOI: | 10.1063/1.4938259 | |||||||||
Status: | Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||
Date of first compliant deposit: | 6 December 2017 | |||||||||
Date of first compliant Open Access: | 7 December 2017 | |||||||||
RIOXX Funder/Project Grant: |
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