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Hierarchical Self-Assembly and Conformation of Tb Double-Decker Molecular Magnets: Experiment and Molecular Dynamics

Lawes, Patrick 1,2; Boero, Mauro; Barhoumi, Rabei 1; Klyatskaya, Svetlana 1; Ruben, Mario 1,2; Bucher, Jean-Pierre
1 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)
2 Institut für QuantenMaterialien und Technologien (IQMT), Karlsruher Institut für Technologie (KIT)

Abstract:

Nanostructures, fabricated by locating molecular building blocks in well-defined positions, for example, on a lattice, are ideal platforms for studying atomic-scale quantum effects. In this context, STM data obtained from self-assembled Bis(phthalocyaninato) Terbium (III) (TbPc2) single-molecule magnets on various substrates have raised questions about the conformation of the TbPc2 molecules within the lattice. In order to address this issue, molecular dynamics simulations were carried out on a 2D assembly of TbPc2 molecules. The calculations are in excellent agreement with the experiment, and thus improve our understanding of the self-assembly process. In particular, the calculated electron density of the molecular assembly compares well with STM contrast of self-assembled TbPc2 on Au(111), simultaneously providing the conformation of the two Pc ligands of the individual double-decker molecule. This approach proves valuable in the identification of the STM contrast of LnPc2 layers and could be used in similar cases where it is difficult to interpret the STM images of an assembly of molecular complexes.

Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Institut für QuantenMaterialien und Technologien (IQMT)
Publikationstyp Zeitschriftenaufsatz
Publikationsmonat/-jahr 08.2023
Sprache Englisch
Identifikator ISSN: 2079-4991
KITopen-ID: 1000162243
HGF-Programm 47.12.02 (POF IV, LK 01) Exploratory Qubits
Erschienen in Nanomaterials
Verlag MDPI
Band 13
Heft 15
Seiten Art.-Nr.: 2232
Vorab online veröffentlicht am 01.08.2023
Schlagwörter 2D self-assembly, molecular magnets, bis(phthalocyaninato) terbium (III), STM, electronic contrast, ab initio, molecular dynamics, molecular conformation, double-decker, quantum computation
Nachgewiesen in Dimensions
Web of Science
Scopus

Verlagsausgabe §
DOI: 10.5445/IR/1000162243
Veröffentlicht am 20.09.2023
Originalveröffentlichung
DOI: 10.3390/nano13152232
Scopus
Zitationen: 1
Web of Science
Zitationen: 1
Dimensions
Zitationen: 1
Seitenaufrufe: 79
seit 20.09.2023
Downloads: 80
seit 21.09.2023
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