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http://hdl.handle.net/2445/173005
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DC Field | Value | Language |
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dc.contributor.author | Vela Llausí, Sergi | - |
dc.contributor.author | Deumal i Solé, Mercè | - |
dc.contributor.author | Shiga, Motoyuki | - |
dc.contributor.author | Novoa Vide, Juan J. | - |
dc.contributor.author | Ribas Ariño, Jordi | - |
dc.date.accessioned | 2021-01-11T11:17:34Z | - |
dc.date.available | 2021-01-11T11:17:34Z | - |
dc.date.issued | 2015-01-22 | - |
dc.identifier.issn | 2041-6520 | - |
dc.identifier.uri | http://hdl.handle.net/2445/173005 | - |
dc.description.abstract | The magnetic properties of molecule-based magnets are commonly rationalized by considering only a single nuclear configuration of the system under study (usually an X-ray crystal structure). Here, by means of a computational study, we compare the results obtained using such a static approach with those obtained by explicitly accounting for thermal fluctuations, and uncover the serious limitations of the static perspective when dealing with magnetic crystals whose radicals undergo wide-amplitude motions. As a proof of concept, these limitations are illustrated for the magnetically bistable 1,3,5-trithia-2,4,6-triazapentalenyl (TTTA) material. For its high-temperature phase at 300 K, we show that nuclear dynamics induce large fluctuations in the magnetic exchange interactions (JAB) between spins (up to 1000% of the average value). These deviations result in a ∼20% difference between the 300 K magnetic susceptibility computed by explicitly considering the nuclear dynamics and that computed using the X-ray structure, the former being in better agreement with the experimental data. The unveiled strong coupling between JAB interactions and intermolecular vibrations reveals that considering JAB as a constant value at a given temperature (as always done in molecular magnetism) leads to a flawed description of the magnetism of TTTA. Instead, the physically relevant concept in this case is the statistical distribution of JAB values. The discovery that a single X-ray structure is not adequate enough to interpret the magnetic properties of TTTA is also expected to be decisive in other organic magnets with dominant exchange interactions propagating through labile π-π networks. | - |
dc.format.extent | 11 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry | - |
dc.relation.isformatof | Reproducció del document publicat a: https://doi.org/10.1039/c4sc03930k | - |
dc.relation.ispartof | Chemical Science, 2015, vol. 6, num. 4, p. 2371-2381 | - |
dc.relation.uri | https://doi.org/10.1039/c4sc03930k | - |
dc.rights | cc-by (c) Vela Llausí, Sergi et al., 2015 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Cristalls | - |
dc.subject.classification | Propietats magnètiques | - |
dc.subject.other | Crystals | - |
dc.subject.other | Magnetic properties | - |
dc.title | Dynamical effects on the magnetic properties of dithiazolyl bistable materials | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 647631 | - |
dc.date.updated | 2021-01-11T11:17:34Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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647631.pdf | 1.27 MB | Adobe PDF | View/Open |
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