Dataset.

Interrogating the CISS effect in chiral and paramagnetic organic radicals: the impact of the molecular spin over the total spin polarization [Dataset]

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/360077
Digital.CSIC. Repositorio Institucional del CSIC
  • Sousa, J. Alejandro de
  • Mayorga, Paula
  • Míguez Lago, Sandra
  • Catalán Toledo, José
  • Ramos Tomás, Raúl
  • Ortuño, Ana
  • Zotti, Linda A.
  • Palacios, Juan José
  • Campaña, Araceli G.
  • Veciana, Jaume
  • Crivillers, Núria
En este proyecto se ha trabajado para la investigación del efecto CISS en capas de radicales orgánicos. La dataset proporcionada permite poder graficar todos los espectros y otros gráficos que aparacen tanto en el manuscrito princiapl como en la información suplementaria., With funding from the Spanish government through the ‘Severo Ochoa Centre of Excellence’ accreditation (CEX2019-000917-S)., Peer reviewed
 

DOI: http://hdl.handle.net/10261/360077, https://doi.org/10.20350/digitalCSIC/16351
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/360077

HANDLE: http://hdl.handle.net/10261/360077, https://doi.org/10.20350/digitalCSIC/16351
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/360077
 
Ver en: http://hdl.handle.net/10261/360077, https://doi.org/10.20350/digitalCSIC/16351
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/360077

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/364933
Artículo científico (article). 2024

INTERROGATING THE CISS EFFECT IN CHIRAL AND PARAMAGNETIC ORGANIC RADICALS: THE IMPACT OF THE MOLECULAR SPIN OVER THE TOTAL SPIN POLARIZATION

Digital.CSIC. Repositorio Institucional del CSIC
  • Sousa, J. Alejandro de
  • Mayorga, Paula
  • Míguez Lago, Sandra
  • Catalán Toledo, José
  • Ramos Tomás, Raúl
  • Ortuño, Ana
  • Zotti, Linda A.
  • Palacios, Juan José
  • Campaña, Araceli G.
  • Veciana, Jaume
  • Crivillers, Núria
Continuous research on new chiral molecular materials brings new exciting properties to the field of molecular electronics. The discovery of the chirality-induced spin selectivity (CISS) effect has expanded the list of applications for chiral structures, opening promising avenues for their exploitation in molecular spintronics. In this work, the persistent propeller-like organic perchlorotriphenylmethyl (PTM) radical is investigated as a potential spin filter combining chirality and paramagnetism. In particular, two different PTM derivatives, mono- and bis-functionalized, with one or two terminal alkyne groups have been used for the preparation of enantioenriched solid-state assemblies. The analysis of their chiroptical properties reveals that the functionalization does not play a crucial role in their final conformational stability and highlights the dissimilarities of the racemization barriers in solution and solid states. Spin-dependent electrochemical and charge transport measurements of enantioenriched PTM-based self-assembled monolayers did not reveal the existence of the CISS effect. Density functional theory quantum transport calculations show that the most dominant contribution to the spin polarization would not be CISS-related polarization, but the one intrinsically associated with the radical spin. Nevertheless, at room temperature this contribution is affected by thermal fluctuations averaging to a net zero spin polarization., The work was supported by Generalitat de Catalunya (2021SGR00443), PID2019-111682RB-I00, PID2022-141393OB-I0, PID2021-127521NB-I00, PID2021-125604NB-I00, PID2019- 109539GB-C43, and PID2022-141712NB-C21 funded by MCIN/AEI/10.13039/501100011033 and ERDF “A way of making Europe” and TED2021-131323B-I00 NextGenerationEU, the “Severo Ochoa” Programme for Centers of Excellence in R&D FUNFUTURE CEX2019-000917-S through the competitive FUNMAT-FIP-2018 grant and the European Commission – NextGenerationEU (Regulation EU 2020/2094), through CSIC's Quantum Technologies Platform (QTEP). J. C.-T. thanks the DOC-FAM fellowship, grant agreement No. 754397 (H2020-MSCA-COFUND-2016). J. C.-T. is enrolled at the UAB Materials Science PhD program. S. M-L. acknowledges the funding received from the Spanish Junta de Andalucía (DOC 01165). The authors thank the Centro de Servicios de Informática y Redes de Comunicación (CSIRC), UGR, for providing the computing time. L. A. Z. and J. J. P. acknowledge María de Maeztu Program for Units of Excellence in R&D (Grant No. CEX2018-000805-M), Generalitat Valenciana through Programa Prometeo (2021/017) and Centro de Computación Científica of the Universidad Autónoma de Madrid., With funding from the Spanish government through the ‘Severo Ochoa Centre of Excellence’ accreditation (CEX2019-000917-S)., Peer reviewed




Dipòsit Digital de Documents de la UAB
oai:ddd.uab.cat:302033
Artículo científico (article). 2024

INTERROGATING THE CISS EFFECT IN CHIRAL AND PARAMAGNETIC ORGANIC RADICALS : THE IMPACT OF THE MOLECULAR SPIN OVER THE TOTAL SPIN POLARIZATION

Dipòsit Digital de Documents de la UAB
  • De Sousa, J. Alejandro
  • Mayorga-Burrezo, Paula
  • Míguez-Lago, Sandra
  • Catalán-Toledo, José
  • Ramos-Tomás, Raúl
  • Ortuño, Ana
  • Zotti, Linda A.
  • Palacios, Juan Jose
  • González Campaña, Araceli
  • Veciana i Miró, Jaume
  • Crivillers, Núria
Continuous research on new chiral molecular materials brings new exciting properties to the field of molecular electronics. The discovery of the chirality-induced spin selectivity (CISS) effect has expanded the list of applications for chiral structures, opening promising avenues for their exploitation in molecular spintronics. In this work, the persistent propeller-like organic perchlorotriphenylmethyl (PTM) radical is investigated as a potential spin filter combining chirality and paramagnetism. In particular, two different PTM derivatives, mono- and bis-functionalized, with one or two terminal alkyne groups have been used for the preparation of enantioenriched solid-state assemblies. The analysis of their chiroptical properties reveals that the functionalization does not play a crucial role in their final conformational stability and highlights the dissimilarities of the racemization barriers in solution and solid states. Spin-dependent electrochemical and charge transport measurements of enantioenriched PTM-based self-assembled monolayers did not reveal the existence of the CISS effect. Density functional theory quantum transport calculations show that the most dominant contribution to the spin polarization would not be CISS-related polarization, but the one intrinsically associated with the radical spin. Nevertheless, at room temperature this contribution is affected by thermal fluctuations averaging to a net zero spin polarization.



Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/360077
Dataset. 2024

INTERROGATING THE CISS EFFECT IN CHIRAL AND PARAMAGNETIC ORGANIC RADICALS: THE IMPACT OF THE MOLECULAR SPIN OVER THE TOTAL SPIN POLARIZATION [DATASET]

Digital.CSIC. Repositorio Institucional del CSIC
  • Sousa, J. Alejandro de
  • Mayorga, Paula
  • Míguez Lago, Sandra
  • Catalán Toledo, José
  • Ramos Tomás, Raúl
  • Ortuño, Ana
  • Zotti, Linda A.
  • Palacios, Juan José
  • Campaña, Araceli G.
  • Veciana, Jaume
  • Crivillers, Núria
En este proyecto se ha trabajado para la investigación del efecto CISS en capas de radicales orgánicos. La dataset proporcionada permite poder graficar todos los espectros y otros gráficos que aparacen tanto en el manuscrito princiapl como en la información suplementaria., With funding from the Spanish government through the ‘Severo Ochoa Centre of Excellence’ accreditation (CEX2019-000917-S)., Peer reviewed





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