Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states

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Title: Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states
Authors: Sandoval-Salinas, María Eugenia | Bernabeu-Cabañero, Raúl | Pérez-Jiménez, Ángel J. | San-Fabián, Emilio | Sancho-Garcia, Juan-Carlos
Research Group/s: Química Cuántica
Center, Department or Service: Universidad de Alicante. Departamento de Química Física
Keywords: Organic (poly)radicaloids | Rhombus-shaped compounds | Low-and high-spin states | Spin-flip methods | RAS-SF | RAS-srDFT
Issue Date: 6-Apr-2023
Publisher: Royal Society of Chemistry
Citation: Physical Chemistry Chemical Physics. 2023, 25: 11697-11706. https://doi.org/10.1039/D3CP01103H
Abstract: 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.
Sponsor: 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
Language: eng
Type: info:eu-repo/semantics/article
Rights: This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Peer Review: si
Publisher version: https://doi.org/10.1039/D3CP01103H
Appears in Collections:INV - QC - Artículos de Revistas

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