Beyond Spin Models in Orbitally Degenerate Open-Shell Nanographenes

The study of open-shell nanographenes has relied on a paradigm where spins are the only low-energy degrees of freedom. Here we show that some nanographenes can host low-energy excitations that include strongly coupled spin and orbital degrees of freedom. The key ingredient is the existence of orbital degeneracy, as a consequence of leaving the benzenoid/half-filling scenario. We analyze the case of nitrogen-doped triangulenes, using both density-functional theory and Hubbard model multiconfigurational and random-phase approximation calculations. We find a rich interplay between orbital and spin degrees of freedom that confirms the need to go beyond the spin-only paradigm, opening a new avenue in this field of research.

Authors

Institutions

Publication Details

Journal
Nano Letters
Published
2024-10-07
DOI
https://doi.org/10.1021/acs.nanolett.4c03416
Citations
8
Primary Topic
Graphene research and applications
Type
article
Field-Weighted Citation Impact
0.94

Funders

Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

Beyond Spin Models in Orbitally Degenerate Open-Shell Nanographenes

Alejandro Molina‐Sánchez, David Jacob, A. T. Costa, J. Fernández‐Rossier et al.
8 citations
Nano Letters
Graphene research and applications
0.94
article

Beyond Spin Models in Orbitally Degenerate Open-Shell Nanographenes

Alejandro Molina‐Sánchez, David Jacob, A. T. Costa, J. Fernández‐Rossier, Gonçalo Catarina, J. C. G. Henriques
article en
8 citations

Abstract

The study of open-shell nanographenes has relied on a paradigm where spins are the only low-energy degrees of freedom. Here we show that some nanographenes can host low-energy excitations that include strongly coupled spin and orbital degrees of freedom. The key ingredient is the existence of orbital degeneracy, as a consequence of leaving the benzenoid/half-filling scenario. We analyze the case of nitrogen-doped triangulenes, using both density-functional theory and Hubbard model multiconfigurational and random-phase approximation calculations. We find a rich interplay between orbital and spin degrees of freedom that confirms the need to go beyond the spin-only paradigm, opening a new avenue in this field of research.

Nano Letters
Ikerbasque (ES), University of Alicante (ES), Universitat de València (ES), University of the Basque Country (ES), Universidade de Santiago de Compostela (ES), Instituto de Ciencia de Materiales de Sevilla (ES), International Iberian Nanotechnology Laboratory (PT), Swiss Federal Laboratories for Materials Science and Technology (CH)
Werner Siemens-Stiftung, European Commission, Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, Eusko Jaurlaritza, Ministerio de Economía y Competitividad, Generalitat Valenciana, Ministerio de Ciencia e Innovación, Fundação para a Ciência e a Tecnologia, Agencia Estatal de Investigación, HORIZON EUROPE Widening participation and spreading excellence
Openalex Percentile: Top 23%
Graphene research and applications
0.94
DOIOpen Access PDFOpenAlex
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.