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Temperature Dependence of Spin–Phonon Coupling in [VO(acac)(2)]: A Computational and Spectroscopic Study
[Image: see text] Molecular electronic spins are good candidates as qubits since they are characterized by a large tunability of their electronic and magnetic properties through a rational chemical design. Coordination compounds of light transition metals are promising systems for spin-based quantum...
Autores principales: | , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2021
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8521520/ https://www.ncbi.nlm.nih.gov/pubmed/34676019 http://dx.doi.org/10.1021/acs.jpcc.1c06916 |
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author | Albino, Andrea Benci, Stefano Atzori, Matteo Chelazzi, Laura Ciattini, Samuele Taschin, Andrea Bartolini, Paolo Lunghi, Alessandro Righini, Roberto Torre, Renato Totti, Federico Sessoli, Roberta |
author_facet | Albino, Andrea Benci, Stefano Atzori, Matteo Chelazzi, Laura Ciattini, Samuele Taschin, Andrea Bartolini, Paolo Lunghi, Alessandro Righini, Roberto Torre, Renato Totti, Federico Sessoli, Roberta |
author_sort | Albino, Andrea |
collection | PubMed |
description | [Image: see text] Molecular electronic spins are good candidates as qubits since they are characterized by a large tunability of their electronic and magnetic properties through a rational chemical design. Coordination compounds of light transition metals are promising systems for spin-based quantum information technologies, thanks to their long spin coherence times up to room temperature. Our work aims at presenting an in-depth study on how the spin–phonon coupling in vanadyl-acetylacetonate, [VO(acac)(2)], can change as a function of temperature using terahertz time-domain spectroscopy and density functional theory (DFT) calculations. Powder THz spectra were recorded between 10 and 300 K. The temperature dependence of vibrational frequencies was then accounted for in the periodic DFT calculations using unit-cell parameters measured at two different temperatures and the optimized ones, as usually reported in the literature. In this way, it was possible to calculate the observed THz anharmonic frequency shift with high accuracy. The overall differences in the spin–phonon coupling magnitudes as a function of temperature were also highlighted showing that the computed trends have to be ascribed to the anisotropic variation of cell parameters. |
format | Online Article Text |
id | pubmed-8521520 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-85215202021-10-19 Temperature Dependence of Spin–Phonon Coupling in [VO(acac)(2)]: A Computational and Spectroscopic Study Albino, Andrea Benci, Stefano Atzori, Matteo Chelazzi, Laura Ciattini, Samuele Taschin, Andrea Bartolini, Paolo Lunghi, Alessandro Righini, Roberto Torre, Renato Totti, Federico Sessoli, Roberta J Phys Chem C Nanomater Interfaces [Image: see text] Molecular electronic spins are good candidates as qubits since they are characterized by a large tunability of their electronic and magnetic properties through a rational chemical design. Coordination compounds of light transition metals are promising systems for spin-based quantum information technologies, thanks to their long spin coherence times up to room temperature. Our work aims at presenting an in-depth study on how the spin–phonon coupling in vanadyl-acetylacetonate, [VO(acac)(2)], can change as a function of temperature using terahertz time-domain spectroscopy and density functional theory (DFT) calculations. Powder THz spectra were recorded between 10 and 300 K. The temperature dependence of vibrational frequencies was then accounted for in the periodic DFT calculations using unit-cell parameters measured at two different temperatures and the optimized ones, as usually reported in the literature. In this way, it was possible to calculate the observed THz anharmonic frequency shift with high accuracy. The overall differences in the spin–phonon coupling magnitudes as a function of temperature were also highlighted showing that the computed trends have to be ascribed to the anisotropic variation of cell parameters. American Chemical Society 2021-09-30 2021-10-14 /pmc/articles/PMC8521520/ /pubmed/34676019 http://dx.doi.org/10.1021/acs.jpcc.1c06916 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Albino, Andrea Benci, Stefano Atzori, Matteo Chelazzi, Laura Ciattini, Samuele Taschin, Andrea Bartolini, Paolo Lunghi, Alessandro Righini, Roberto Torre, Renato Totti, Federico Sessoli, Roberta Temperature Dependence of Spin–Phonon Coupling in [VO(acac)(2)]: A Computational and Spectroscopic Study |
title | Temperature Dependence of Spin–Phonon Coupling
in [VO(acac)(2)]: A Computational and Spectroscopic Study |
title_full | Temperature Dependence of Spin–Phonon Coupling
in [VO(acac)(2)]: A Computational and Spectroscopic Study |
title_fullStr | Temperature Dependence of Spin–Phonon Coupling
in [VO(acac)(2)]: A Computational and Spectroscopic Study |
title_full_unstemmed | Temperature Dependence of Spin–Phonon Coupling
in [VO(acac)(2)]: A Computational and Spectroscopic Study |
title_short | Temperature Dependence of Spin–Phonon Coupling
in [VO(acac)(2)]: A Computational and Spectroscopic Study |
title_sort | temperature dependence of spin–phonon coupling
in [vo(acac)(2)]: a computational and spectroscopic study |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8521520/ https://www.ncbi.nlm.nih.gov/pubmed/34676019 http://dx.doi.org/10.1021/acs.jpcc.1c06916 |
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