Twisting Between Topological Phases in 1D Conjugated Polymers via a Multiradical Transition State
Alcón, Isaac (Institut Català de Nanociència i Nanotecnologia)
Canonico, Luis M (Institut Català de Nanociència i Nanotecnologia)
Papior, Nick (Technical University of Denmark)
Garcia, José H (Institut Català de Nanociència i Nanotecnologia)
Cummings, Aron (Institut Català de Nanociència i Nanotecnologia)
Tremblay, Jean Christophe (Université de Lorraine)
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia)
Brandbyge, Mads (Technical University of Denmark)
Paulus, Beate (Freie Universität Berlin)
Roche, Stephan (Institut Català de Nanociència i Nanotecnologia)

Date:	2024
Abstract:	In recent years, it has become possible via on-surface bottom-up synthesis to engineer the topological character of carbon nanostructures. Graphene nanoribbons and 1D conjugated polymers (1DCPs) have thus tailored so as to host either topologically trivial or non-trivial phases. Molecular design is the primary means to set the topological class of these nanomaterials. However, external control over topology is also demonstrated via electric fields or top-down hydrogenation. Inspired by the connection between topology and π-conjugation, here it is demonstrated via first-principles calculations that aryl ring twist angles also serve as topological knobs. Focusing on rationally designed 1DCPs composed of triarylmethyl (TAM) units, it is shown that rotation of certain aryl rings enables a transition from the trivial to the topologically non-trivial phase. Accordingly, fixing a particular twist angle configuration (e. g. , via chemical functionalization) is equivalent to robustly setting a targeted topological phase. It is also found that in considered 1DCPs, the quantum phase transition occurs without the electronic band gap closing, due to a multiradical antiferromagnetic phase emerging at the transition point. All in all, this study highlights the potential of aryl ring twisting for engineering topological properties in carbon nanomaterials and establishes TAM 1DCPs as exotic topological 1D systems.
Grants:	Agencia Estatal de Investigación FJC2019-038971-I Agencia Estatal de Investigación FJC2021-047300-I Agencia Estatal de Investigación PID2022-139776NB-C61 Agencia Estatal de Investigación PID2019-106684GB-I00 Agencia Estatal de Investigación SEV-2017-0706 Agencia Estatal de Investigación CEX2021-001214-S
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, i la comunicació pública de l'obra, sempre que no sigui amb finalitats comercials, i sempre que es reconegui l'autoria de l'obra original. No es permet la creació d'obres derivades.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Published in:	Advanced functional materials, Vol. 34, Núm. 49 (December 2024) , art. 2409174, ISSN 1616-3028

DOI: 10.1002/adfm.202409174

9 p, 2.3 MB

The record appears in these collections:
Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles