DFT calculations for the high-temperature structure of (EDO-TTF)2PF6: identification of an electronic molecular dimer

DOI	Trouver le DOI : https://doi.org/10.1088/1742-6596/148/1/012010
Auteur	Rechercher : Iwano, Kaoru; Rechercher : Shimoi, Yukihiro¹
Affiliation	Conseil national de recherches Canada. Nanotechnologie
Format	Texte, Article
Résumé	Density-functional theory (DFT) calculations are performed based on the high-temperature structure of (EDO-TTF)2PF6, a quasi-one-dimensional molecular compound that shows both thermal and photoinduced phase transitions. In this structure, the EDO-TTF molecules are one-dimensionally aligned, accompanied with weak dimerization. Contrary to a common sense, our DFT calculations reveal that the pair having a shorter mutual distance has a weaker intermolecular coupling than the pair with a longer one; the latter is appropriate to be called an electronic dimer. We also estimate the corresponding transfer energies and discuss their relevance to spin correlations and optical excitations.
Date de publication	2009-02-01
Maison d’édition	IOP Publishing
Dans	Journal of Physics: Conference Series 148, 012010.
Langue	anglais
Publications évaluées par des pairs	Oui
Numéro NPARC	23004714
Exporter la notice	Exporter en format RIS
Signaler une correction	Signaler une correction (s'ouvre dans un nouvel onglet)
Identificateur de l’enregistrement	3c69c864-e465-43f7-adfc-ab963e2cc6ef
Enregistrement créé	2018-12-12
Enregistrement modifié	2020-04-16

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