AI Article Synopsis
- The research focuses on open-shell nanographenes, emphasizing the significance of considering both spin and orbital degrees of freedom in low-energy excitations, rather than just spins.
- The study highlights nitrogen-doped triangulenes as a key example, utilizing advanced computational methods like density-functional theory and the Hubbard model.
- Findings suggest a complex interaction between orbital and spin features, challenging the traditional spin-only framework and suggesting new directions for future research in nanographenes.
Article 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.
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Source |
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11487622 | PMC |
| http://dx.doi.org/10.1021/acs.nanolett.4c03416 | DOI Listing |
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