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Symmetry-Resolved Study of Lattice Vibration and Libration Modes in [Fe(phen)2(NCS)2] Crystal

hal.structure.identifierInstitut de Physique de Rennes [IPR]
dc.contributor.authorPRIVAULT, Gaël
hal.structure.identifierInstitut des Matériaux de Nantes Jean Rouxel [IMN]
dc.contributor.authorMEVELLEC, Jean-Yves
hal.structure.identifierInstitut de Physique de Rennes [IPR]
dc.contributor.authorLORENC, Maciej
hal.structure.identifierInstitut des Matériaux de Nantes Jean Rouxel [IMN]
dc.contributor.authorHUMBERT, Bernard
hal.structure.identifierInstitut des Matériaux de Nantes Jean Rouxel [IMN]
hal.structure.identifierDynamical Control of Materials [DYNACOM]
dc.contributor.authorJANOD, Etienne
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorDARO, Nathalie
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCHASTANET, Guillaume
hal.structure.identifierCentre de Physique Théorique [Palaiseau] [CPHT]
dc.contributor.authorSUBEDI, Alaska
hal.structure.identifierInstitut de Physique de Rennes [IPR]
dc.contributor.authorCOLLET, Eric
dc.date.issued2022
dc.identifier.issn1528-7483
dc.description.abstractEnIn the family of spin-crossover materials, which undergo thermal conversion between low-spin (LS) and high-spin (HS) phases, it is of great interest to study vibrational modes. On the one hand, vibration modes are characteristic of the spin state, and vibrational spectroscopies are often used for monitoring spin-state switching driven by temperature, pressure, or light. On the other hand, spin-state thermal conversion is an entropy-driven process, and the vibrational entropy change represents the main contribution to the total entropy difference between LS and HS phases at solid state. However, the discussion of vibrations in spin-crossover materials is often limited at the molecular scale. Here we study vibration modes in the [Fe(phen)(2)(NCS)(2)] crystal, and we compare symmetry-resolved vibrational spectroscopy data performed on single crystal to density functional theory calculations performed in a periodic three-dimensional crystal. We discuss the complex nature of vibrational modes in crystals, including the vibration of molecules within the crystalline lattice, with different symmetries and frequencies. We also highlight the presence of many low-frequency libration modes of different symmetries. The contribution of vibrational entropy, added to the electronic entropy, provides a total entropy difference in the solid state, which is in very good agreement with calorimetric measurements.
dc.description.sponsorshipTransitions de phase ELECTROnique de matériaux moleculaires controllées par PHONONIQUE non-linéaire - ANR-19-CE30-0004
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.subject.enSPIN-CROSSOVER COMPLEX
dc.subject.enRAMAN-SPECTROSCOPY
dc.subject.enSTRUCTURAL DYNAMICS
dc.subject.enTRANSITION
dc.subject.enSTATE
dc.subject.enFE(PHEN)2(NCS)2
dc.subject.enIR
dc.title.enSymmetry-Resolved Study of Lattice Vibration and Libration Modes in [Fe(phen)2(NCS)2] Crystal
dc.typeArticle de revue
dc.identifier.doi10.1021/acs.cgd.2c00659
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
dc.subject.halChimie/Chimie de coordination
dc.subject.halChimie/Cristallographie
bordeaux.journalCrystal Growth & Design
bordeaux.page5100-5109
bordeaux.volume22
bordeaux.issue8
bordeaux.peerReviewedoui
hal.identifierhal-03754119
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03754119v1
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