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Realization of either physisorption or chemisorption of 2H-tetraphenylporphyrin on the Cu(111) from density functional theory
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-6512-4296
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Machine Elements.ORCID iD: 0000-0002-4526-4144
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-6346-8087
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0001-5598-4703
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2024 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 36, article id 235001Article in journal (Refereed) Published
Abstract [en]

The adsorption of organic molecules to surfaces is a central issue to achieve fully-functional molecular devices, for which porphyrins are well-studied due to their chemical stability and functional diversity. Herein, we investigate both the physical and the chemical adsorption of the free-base tetraphenylporphyrin 2H-TPP on the Cu(111) surface within the framework of density functional theory and find that the most stable physisorbed configuration is more weakly bound by -0.36 eV than the chemisorbed configuration. We use the electron localization function to investigate the difference in binding mechanisms between strong physisorption and weak chemisorption. We have computed a reaction barrier of 0.12 eV in going from physical binding to chemical bonding to the surface, and a barrier of 50 meV in going between neighboring physical binding sites. Our results support the possibility of realizing free-base porphyrins either physisorbed or chemisorbed on Cu(111) depending on the deposition procedure and experimental conditions.

Place, publisher, year, edition, pages
Institute of Physics (IOP), 2024. Vol. 36, article id 235001
Keywords [en]
firs-principles calculations, electron localization function (ELF), chemisorption, physisorption, porphyrin
National Category
Condensed Matter Physics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-104566DOI: 10.1088/1361-648x/ad2e27ISI: 001184856900001PubMedID: 38417164Scopus ID: 2-s2.0-85187778257OAI: oai:DiVA.org:ltu-104566DiVA, id: diva2:1844568
Funder
The Kempe FoundationsKnut and Alice Wallenberg FoundationSwedish Research Council, 2018-05973
Note

Validerad;2024;Nivå 2;2024-03-25 (joosat);

License full text: CC BY

Available from: 2024-03-14 Created: 2024-03-14 Last updated: 2024-11-20Bibliographically approved

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Naseri, ShabnamAbbas, Ghulam GilaniJohansson, GustavKoumpouras, KonstantinosLarsson, J. Andreas

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