---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
_id: '22711'
abstract:
- lang: eng
text: 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.
acknowledgement: The authors thank Jascha Repp from the University of Regensburg for
helpful discussions. This paper is dedicated to the memory of Prof. Mark Ratner
in appreciation of the encouragement offered many years ago, and whose influence
had endured ever since. This work was supported by the National Science Foundation
under grant NSF-DMR 2241180 and the Institute of Science and Technology Austria.
The collaboration between L.V., R.K., and F.E. was supported by the Humboldt Foundation.
This research was funded in part by the Austrian Science Fund (FWF) [10.55776/COE5]
(Cluster of Excellence MECS).
article_number: '7916'
article_processing_charge: Yes
article_type: original
author:
- first_name: Wanzhuo
full_name: Shi, Wanzhuo
id: a3010425-87c8-11f0-8106-bec32bea74da
last_name: Shi
- first_name: Richard
full_name: Korytár, Richard
last_name: Korytár
- first_name: Ferdinand
full_name: Evers, Ferdinand
last_name: Evers
- first_name: John D.
full_name: Tovar, John D.
last_name: Tovar
- first_name: Latha
full_name: Venkataraman, Latha
id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
last_name: Venkataraman
orcid: 0000-0002-6957-6089
citation:
ama: Shi W, Korytár R, Evers F, Tovar JD, Venkataraman L. Designing effective single-molecule
electromagnets with radially π-conjugated carbon structures. Nature Communications.
2026;17. doi:10.1038/s41467-026-74365-6
apa: Shi, W., Korytár, R., Evers, F., Tovar, J. D., & Venkataraman, L. (2026).
Designing effective single-molecule electromagnets with radially π-conjugated
carbon structures. Nature Communications. Springer Nature. https://doi.org/10.1038/s41467-026-74365-6
chicago: Shi, Wanzhuo, Richard Korytár, Ferdinand Evers, John D. Tovar, and Latha
Venkataraman. “Designing Effective Single-Molecule Electromagnets with Radially
π-Conjugated Carbon Structures.” Nature Communications. Springer Nature,
2026. https://doi.org/10.1038/s41467-026-74365-6.
ieee: W. Shi, R. Korytár, F. Evers, J. D. Tovar, and L. Venkataraman, “Designing
effective single-molecule electromagnets with radially π-conjugated carbon structures,”
Nature Communications, vol. 17. Springer Nature, 2026.
ista: Shi W, Korytár R, Evers F, Tovar JD, Venkataraman L. 2026. Designing effective
single-molecule electromagnets with radially π-conjugated carbon structures. Nature
Communications. 17, 7916.
mla: Shi, Wanzhuo, et al. “Designing Effective Single-Molecule Electromagnets with
Radially π-Conjugated Carbon Structures.” Nature Communications, vol. 17,
7916, Springer Nature, 2026, doi:10.1038/s41467-026-74365-6.
short: W. Shi, R. Korytár, F. Evers, J.D. Tovar, L. Venkataraman, Nature Communications
17 (2026).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: The data generated in this study have been deposited in
the Code Ocean capsule. The capsule contains the FHI-aims and AITRANSS output matrices
used for post-processing, precomputed cache files, and optimized atomic coordinate
files. These data are sufficient to reproduce the results reported in the paper.
The code used to reproduce the local-current and magnetic-field analyses is available
in the Code Ocean capsule. The capsule includes Python scripts for post-processing
DFT output matrices and Mathematica notebooks for tight-binding calculations and
reproducing visualizations.
date_created: 2026-08-16T22:01:42Z
date_published: 2026-08-06T00:00:00Z
date_updated: 2026-08-20T06:40:49Z
day: '06'
ddc:
- '530'
department:
- _id: LaVe
doi: 10.1038/s41467-026-74365-6
external_id:
pmid:
- '42277037'
file:
- access_level: open_access
checksum: 3f578b67037425a7c5d21922807b23df
content_type: application/pdf
creator: dernst
date_created: 2026-08-20T06:33:50Z
date_updated: 2026-08-20T06:33:50Z
file_id: '22741'
file_name: 2026_NatureComm_Shi.pdf
file_size: 1790013
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success: 1
file_date_updated: 2026-08-20T06:33:50Z
has_accepted_license: '1'
intvolume: ' 17'
language:
- iso: eng
license: https://creativecommons.org/licenses/by-nc-nd/4.0/
month: '08'
oa: 1
oa_version: Published Version
pmid: 1
publication: Nature Communications
publication_identifier:
eissn:
- 2041-1723
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Designing effective single-molecule electromagnets with radially π-conjugated
carbon structures
tmp:
image: /images/cc_by_nc_nd.png
legal_code_url: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
name: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
(CC BY-NC-ND 4.0)
short: CC BY-NC-ND (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 17
year: '2026'
...