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Shi, Wanzhuo ; Korytár, Richard ; Evers, Ferdinand ; Tovar, John D. ; Venkataraman, Latha

Designing effective single-molecule electromagnets with radially π-conjugated carbon structures

Artikel

Shi, Wanzhuo, Korytár, Richard , Evers, Ferdinand , Tovar, John D. und Venkataraman, Latha (2026) Designing effective single-molecule electromagnets with radially π-conjugated carbon structures. Nature Communications 17 (1).

DOI zum Zitieren dieses Dokuments: 10.5283/epub.80826


Zusammenfassung

When charge flows through a molecular circuit, it induces a magnetic field that allows the circuit to behave as a nanoscale electromagnet. However, in single-molecule circuits this magnetic field is usually weak. Here we show that radially π-conjugated carbon structures can support amplified circulating currents that generate local magnetic fields. Within tight-binding and density functional ...

When charge flows through a molecular circuit, it induces a magnetic field that allows the circuit to behave as a nanoscale electromagnet. However, in single-molecule circuits this magnetic field is usually weak. Here we show that radially π-conjugated carbon structures can support amplified circulating currents that generate local magnetic fields. Within tight-binding and density functional theory (DFT) frameworks, we first study cycloparaphenylene (CPP) junctions where both electrodes are attached to the same phenylene unit on the nanohoop. We observe an energy-dependent ring current component that traverses the whole macrocycle by mapping the local current density. Importantly, we find that destructive interference near degenerate resonances can reverse the ring current direction and amplify it strongly relative to the source–drain current. We show that this interference-driven design principle is general, and also carries over to C60 junctions. In fullerene, lower-lying degenerate resonances are more easily accessible through electrostatic gating, reaching a magnetic field of 14.2 mT under a 100 mV source–drain bias. This work thus provides new insights into ring currents in radially π-conjugated carbon structures and highlights their potential as design platforms for single-molecule electromagnets.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftNature Communications
VerlagSpringer
Open Access ArtCC-Lizenz
Band17
Nummer des Zeitschriftenheftes oder des Kapitels1
Datum11 Juni 2026
Veröffentlichungsdatum29 Sep 2026 06:10
InstitutionenPhysik > Halle-Berlin-Regensburg Cluster of Excellence CCE
Physik > Institut für Theoretische Physik
Physik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers
Identifikationsnummer
WertTyp
10.1038/s41467-026-74365-6DOI
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenZum Teil
URN der UB Regensburgurn:nbn:de:bvb:355-epub-808269
Dokumenten-ID80826

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