Exchange Rules for Diradical π-Conjugated Hydrocarbons
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http://hdl.handle.net/10045/96028
Títol: | Exchange Rules for Diradical π-Conjugated Hydrocarbons |
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Autors: | Ortiz-Cano, Ricardo | Boto, Roberto A. | García-Martínez, Noel | Sancho-Garcia, Juan-Carlos | Melle-Franco, Manuel | Fernández-Rossier, Joaquín |
Grups d'investigació o GITE: | Grupo de Nanofísica | Química Cuántica |
Centre, Departament o Servei: | Universidad de Alicante. Departamento de Física Aplicada | Universidad de Alicante. Departamento de Química Física |
Paraules clau: | Nanographene | Exchange | Zero-mode | Symmetry | Disjoint | Diradical |
Àrees de coneixement: | Física Aplicada | Física de la Materia Condensada | Química Física |
Data de publicació: | 31-de juliol-2019 |
Editor: | American Chemical Society |
Citació bibliogràfica: | Nano Letters. 2019, 19(9): 5991-5997. doi:10.1021/acs.nanolett.9b01773 |
Resum: | A variety of planar π-conjugated hydrocarbons such as heptauthrene, Clar’s goblet and, recently synthesized, triangulene have two electrons occupying two degenerate molecular orbitals. The resulting spin of the interacting ground state is often correctly anticipated as S = 1, extending the application of Hund’s rules to these systems, but this is not correct in some instances. Here we provide a set of rules to correctly predict the existence of zero mode states as well as the spin multiplicity of both the ground state and the low-lying excited states, together with their open- or closed-shell nature. This is accomplished using a combination of analytical arguments and configuration interaction calculations with a Hubbard model, both backed by quantum chemistry methods with a larger Gaussian basis set. Our results go beyond the well established Lieb’s theorem and Ovchinnikov’s rule, as we address the multiplicity and the open-/closed-shell nature of both ground and excited states. |
Patrocinadors: | J.F.-R. and R.O. acknowledge financial support from MINECO-Spain (grant no. MAT2016-78625-C2) and from the Portuguese “Fundação para a Ciência e a Tecnologia” (FCT) for the project P2020-PTDC/FIS-NAN/4662/2014. J.F.-R., M.M.-F. and N.G.-M. acknowledge support from the P2020-PTDC/FISNAN/3668/2014. J.F.-R. acknowledges support from UTAPEXPL/NTec/0046/2017 projects as well as Generalitat Valenciana funding (Prometeo2017/139). R.O. and J.C.S.-G. acknowledge ACIF/2018/175 (Generalitat Valenciana and Fondo Social Europeo). M.M.-F. and R.B. acknowledge the Portuguese “Fundação para a Ciência e a Tecnologia” (FCT) for the project IF/00894/2015 and FCT ref. UID/CTM/50011/2019 for CICECO - Aveiro Institute of Materials. This project received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement no. 664878. |
URI: | http://hdl.handle.net/10045/96028 |
ISSN: | 1530-6984 (Print) | 1530-6992 (Online) |
DOI: | 10.1021/acs.nanolett.9b01773 |
Idioma: | eng |
Tipus: | info:eu-repo/semantics/article |
Drets: | © 2019 American Chemical Society |
Revisió científica: | si |
Versió de l'editor: | https://doi.org/10.1021/acs.nanolett.9b01773 |
Apareix a la col·lecció: | Investigacions finançades per la UE INV - QC - Artículos de Revistas INV - Grupo de Nanofísica - Artículos de Revistas |
Arxius per aquest ítem:
Arxiu | Descripció | Tamany | Format | |
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2019_Ortiz_etal_NanoLett_final.pdf | Versión final (acceso restringido) | 1,57 MB | Adobe PDF | Obrir Sol·licitar una còpia |
2019_Ortiz_etal_NanoLett_accepted.pdf | Accepted Manuscript (acceso abierto) | 1,17 MB | Adobe PDF | Obrir Vista prèvia |
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