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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) (TbPc$_2$) single-molecule magnets on various substrates have raised questions about the conformation of the TbPc$_2$ molecules within the lattice. In order to address this issue, molecular dynamics simulations were carried out on a 2D assembly of TbPc$_2$ 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 TbPc$_2$ 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 LnPc$_2$ layers and could be used in similar cases where it is difficult to interpret the STM images of an assembly of molecular complexes.


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
Cover der Publikation
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
Scopus
Web of Science
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