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Modelling the properties of magnetic clusters with complex structures: how symmetry can help us

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Modelling the properties of magnetic clusters with complex structures: how symmetry can help us

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dc.contributor.author	Tsukerblat, Boris
dc.contributor.author	Palii, Andrew
dc.contributor.author	Clemente Juan, Juan Modesto
dc.contributor.author	Coronado Miralles, Eugenio
dc.date.accessioned	2021-05-31T14:14:10Z
dc.date.available	2021-06-16T04:45:05Z
dc.date.issued	2020
dc.identifier.citation	Tsukerblat, Boris Palii, Andrew Clemente Juan, Juan Modesto Coronado Miralles, Eugenio 2020 Modelling the properties of magnetic clusters with complex structures: how symmetry can help us International Reviews in Physical Chemistry 39 217 265
dc.identifier.uri	https://hdl.handle.net/10550/79506
dc.description.abstract	The purpose of this article is to answer the question of how symmetry helps us to investigate and understand the properties of nanoscopic magnetic clusters with complex structures. The systems of choice will be the three types of polyoxometalates (POMs): (1) POMs containing localised spins; (2) reduced mixed-valence (MV) POMs; (3) partially delocalised POMs in which localised and delocalised subunits coexist and interact. The theoretical tools based on various kinds of symmetry are the following: (1) irreducible tensor operator (ITO) approach based on the so-called 'spin-symmetry' and MAGPACK program; (2) group-theoretical assignment of the exchange multiplets based on spin- and point symmetries; (3) group-theoretical classification of the delocalised electronic and electron-vibrational states of MV POMs; (4) general approach (based on spin symmetry) to evaluate the energy levels of large MV clusters and the corresponding MVPACK program; (5) computational approach (employing point symmetry) to solve multidimensional non-adiabatic vibronic problems in the nanoscopic systems realized as VIBPACK software. We made it our goal to avoid a conventional deductive style of presentation. On the contrary, we first consider specially selected complex POMs and then show by what methods and in what way the theoretical problems arising in the description of the properties of these molecules can be properly solved.
dc.language.iso	eng
dc.relation.ispartof	International Reviews in Physical Chemistry, 2020, vol. 39, p. 217-265
dc.subject	Simetria (Física)
dc.subject	Fisicoquímica
dc.title	Modelling the properties of magnetic clusters with complex structures: how symmetry can help us
dc.type	journal article	es_ES
dc.date.updated	2021-05-31T14:14:11Z
dc.identifier.doi	10.1080/0144235X.2020.1764778
dc.identifier.idgrec	140146
dc.embargo.terms	1 year
dc.rights.accessRights	open access	es_ES