Syntheses, crystal structures, transport properties and first-principles electronic structure study of the (tTTF)<inf>2</inf>X (X = Br, I) low-dimensional antiferromagnets

Marc Fourmigué, Eric W. Reinheimer, Ali Assaf, Olivier Jeannin, Ali Saad, Pascale Auban-Senzier, Pere Alemany, Antonio Rodríguez-Fortea, Enric Canadell

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    Abstract

    An efficient synthetic procedure for the preparation of unsymmetrically substituted tetrathiafulvalene (TTF) donors has been used to obtain the trimethylene-tetrathiafulvalene (tTTF) donor with high purity. Good quality crystals of the two (tTTF)2X (X = Br, I) salts have been obtained by electrocrystallization. The two salts are isomorphous and contain tTTF layers which are built from (tTTF)2 dimeric units. Both systems are low-dimensional antiferromagnets with the highest Néel temperatures for TTF based radical cation salts: ≈ 35 K (Br salt) and ≈43 K (I salt). The resistivity is found to substantially decrease with pressure although both salts still have activated conductivity at 25 kbar. First-principles Density Functional Theory (DFT) calculations have been used to investigate the relative strength of the three different types of magnetic interactions in the tTTF layers as well as the potential magnetic ground states. These calculations successfully predict the nature of the ground state and suggest a possible correlation between structural details and Néel temperatures for the bromine and iodine salts. Remarkably, the calculated antiferromagnetic ground state can be predicted from the nesting properties of the Fermi surface for the hypothetical Pauli paramagnetic metallic state. © 2011 American Chemical Society.
    Original languageEnglish
    Pages (from-to)4171-4181
    JournalInorganic Chemistry
    Volume50
    Issue number9
    DOIs
    Publication statusPublished - 2 May 2011

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    Fourmigué, M., Reinheimer, E. W., Assaf, A., Jeannin, O., Saad, A., Auban-Senzier, P., Alemany, P., Rodríguez-Fortea, A., & Canadell, E. (2011). Syntheses, crystal structures, transport properties and first-principles electronic structure study of the (tTTF)<inf>2</inf>X (X = Br, I) low-dimensional antiferromagnets. Inorganic Chemistry, 50(9), 4171-4181. https://doi.org/10.1021/ic2002964