Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states
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Título: | Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states |
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Autor/es: | Sandoval-Salinas, María Eugenia | Bernabeu-Cabañero, Raúl | Pérez-Jiménez, Ángel J. | San-Fabián, Emilio | Sancho-Garcia, Juan-Carlos |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física |
Palabras clave: | Organic (poly)radicaloids | Rhombus-shaped compounds | Low-and high-spin states | Spin-flip methods | RAS-SF | RAS-srDFT |
Fecha de publicación: | 6-abr-2023 |
Editor: | Royal Society of Chemistry |
Cita bibliográfica: | Physical Chemistry Chemical Physics. 2023, 25: 11697-11706. https://doi.org/10.1039/D3CP01103H |
Resumen: | We theoretically study and characterize a set of rhombus-shaped nanographenes of increasing size, or n-rhombenes, where n = 2–6, displaying zigzag edges leading to an enhancement of the (poly)radicaloid nature and the appearance of intrinsic magnetism as a function of n. Due to that system-dependent radicaloid nature, we employ spin-flip methods able to capture the challenging physics of the problem, thus providing accurate energy differences between high- and low-spin solutions. The theoretical predictions agree with the experimentally available magnetic exchange coupling for the recently synthesized 5-rhombene, as well as with the size at which the transition from a closed-shell to an open-shell ground-state solution occurs. We also investigate if standard DFT methods are able to reproduce the trend disclosed by spin-flip methods and if the results are highly dependent on the functional choice and/or the intrinsic spin contamination. |
Patrocinador/es: | This work is supported by projects PID2019-106114GB-I00 (“Ministerio de Ciencia e Innovación”), AICO/2021/093 and PROMETEO/2021/017 (“Generalitat Valenciana”). |
URI: | http://hdl.handle.net/10045/133774 |
ISSN: | 1463-9076 (Print) | 1463-9084 (Online) |
DOI: | 10.1039/D3CP01103H |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. |
Revisión científica: | si |
Versión del editor: | https://doi.org/10.1039/D3CP01103H |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
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Sandoval-Salinas_etal_2023_PhysChemChemPhys.pdf | 1,09 MB | Adobe PDF | Abrir Vista previa | |
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