{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Albino A"],"funding":["Horizon 2020 Framework Programme"],"pagination":["22100-22110"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8521520"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["125(40)"],"pubmed_abstract":["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)<sub>2</sub>], 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"],"journal":["The journal of physical chemistry. C, Nanomaterials and interfaces"],"pubmed_title":["Temperature Dependence of Spin-Phonon Coupling in [VO(acac)<sub>2</sub>]: A Computational and Spectroscopic Study."],"pmcid":["PMC8521520"],"funding_grant_id":["QuantERA Project SUMO 731473 and 101017733","FETOPEN project FATMOLS (GA 862893)"],"pubmed_authors":["Ciattini S","Righini R","Chelazzi L","Bartolini P","Sessoli R","Benci S","Albino A","Lunghi A","Totti F","Atzori M","Taschin A","Torre R"],"additional_accession":[]},"is_claimable":false,"name":"Temperature Dependence of Spin-Phonon Coupling in [VO(acac)<sub>2</sub>]: A Computational and Spectroscopic Study.","description":"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)<sub>2</sub>], 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","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Oct","modification":"2025-04-22T11:28:04.935Z","creation":"2025-04-05T23:56:08.589Z"},"accession":"S-EPMC8521520","cross_references":{"pubmed":["34676019"],"doi":["10.1021/acs.jpcc.1c06916"]}}