Variety of molecular conducting layers in the family of radical cation salts based on BEDT-TTF with the metal mononitrosyl complex [OsNOCl5]2–

Simonov, Sergey V.; Shevyakova, I.; Zorina, Leokadiya V.; Khasanov, Salavat S.; Buravov, L. I.; Emel’yanov, V. A.; Canadell, Enric; Shibaeva, R. P.; Yagubskii, Eduard B.

doi:10.1039/b419134j

Cited by 15 publications

(13 citation statements)

References 41 publications

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“…Previous calculations of U d ͑v͒ based on both the Hückel method [24][25][26][27][28][29][30][31]55 ͑v͒ between the two polymorphs and when the anion is changed is interesting in the context of theories of these organic charge-transfer salts based on the Hubbard model. These theories require U d / W to vary significantly as the anion is changed ͑chemical pressure͒ and under hydrostatic pressure.…”

Section: E Variations In Intermonomer Coulomb Repulsionmentioning

confidence: 99%

“…Previously, the on-site Coulomb repulsion term in the Hubbard model, U d , has been estimated from both Hückel [24][25][26][27][28][29][30][31] and density-functional 14,15 calculations under the assumptions that the intramonomer Coulomb repulsion U m → ϱ, and the intermonomer Coulomb repulsion V m → 0. We will show below that this assumption is incorrect and leads to a systematic underestimate of U d .…”

Section: Introductionmentioning

confidence: 99%

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Effective Coulomb interactions within BEDT-TTF dimers

Scriven

Powell

2009

Phys. Rev. B

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We calculate the parameters for Hubbard models of -͑BEDT-TTF͒ 2 X and ␤-͑BEDT-TTF͒ 2 X. We use density-functional theory ͑DFT͒ to calculate the interactions between holes in dimers of the organic molecule bis͑ethylenedithio͒tetrathiafulvalene ͑BEDT-TTF͒ for 23 experimental geometries taken from a range of materials in both the ␤ and polymorphs. We find that the effective Coulomb interactions are essentially the same for all of the compounds studied. We highlight the disagreement between our parametrization of the Hubbard model and previous results from both DFT and Hückel methods. We show that this is caused by the failure of an assumption made in previous calculations ͑which estimate the effective Coulomb interaction from the intradimer hopping integral͒. We discuss the implications of our calculations for theories of the BEDT-TTF salts based on the Hubbard model and use our calculated parameters to explain a number of phenomena caused by conformational disorder in these materials.

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Section: E Variations In Intermonomer Coulomb Repulsionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Effective Coulomb interactions within BEDT-TTF dimers

Scriven

Powell

2009

Phys. Rev. B

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“…and it grows very weakly down to about 160 K and then it begins to drop sharply indicating a metal-to-insulator transition [15]. It was impossible to measure the conductivity of the salt 2 because of the absence of a single-phase sample due to incomplete δ to β" conversion.…”

Section: Electronic Band Structures Of δ and β" Crystals Are Very Dismentioning

confidence: 99%

“…The electronic structure of the δ phase was previously reported [15]. Let us simply recall that the Fermi surface calculated for this phase can be described as a series of superposed rounded rhombuses indicating quasi-two-dimensional metallic properties for the layer of uniformly charged and strongly interacting BEDT-TTF radical cations.…”

Section: Electronic Band Structures Of δ and β" Crystals Are Very Dismentioning

confidence: 99%

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Single-Crystal-to-Single-Crystal Transformation from δ-(BEDT-TTF)4[OsNOCl5]1.33(C6H5NO2)0.67 to β"-(BEDT-TTF)3[OsNOCl5]

et al. 2012

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Abstract:We report on the single-crystal-to-single-crystal transformation occurring over time in a layered organic molecular conductor based on BEDT-TTF. The process is connected with removal of solvent molecules from the complex anion layer resulting in concomitant partial irreversible conversion of the δ-(BEDT-TTF) 4 [OsNOCl 5 ] 1.33 (C 6 H 5 NO 2 ) 0.67 structure to the β"-(BEDT-TTF) 3 [OsNOCl 5 ] structure. Along with symmetry lowering from I2/a to Р1, huge, drastic changes in the conducting BEDT-TTF layer as well as in the anion arrangement are observed, meanwhile crystallinity of the sample is retained. Coexistence of two phases, parent δ and daughter β" in the same crystal helps in the study of their mutual orientation as well as to formulate a mechanism for the structural transformation.

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Photo- and thermochromic spiranes. 31.* Photochromic cationic spiropyrans with a pyridinium fragment in the aliphatic side chain*2

Voloshin

Bezugliy

Соловьева

et al. 2008

Chem Heterocycl Comp

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Syntheses are reported for cationic indoline spiropyrans with a quaternized pyridinium fragment in the aliphatic side chain, which display photochromic properties in solution. The major effect of introducing a quaternized pyridinium fragment into the benzopyran part of the spiropyran entails a significant decrease in the rate of thermal relaxation processes.Keywords: cationic indolinospiropyrans, pyridinium fragment, photochromism, electronic absorption spectroscopy.Photochromic organic molecules, some of which are spiropyrans and spirooxazines, have recently been the subject of intensive research due to the use of these compounds in optical recording and data transformation systems, sensors, optical electronics, optical bioelectronics, and transport systems [2-5].However, the limit to improving the characteristics of monofunctional materials has now been reached and attention is being directed toward the development of hybrid polyfunctional materials holding promise for application in molecular electronics.A possible solution of this problem lies in the creation of hybrid polyfunctional materials, which combine structural units responsible for different physicochemical properties such as photochromism and magnetism [6][7][8][9], photochromism and conductivity [10,11], electrical and magnetic properties [12], and optical dichroism and magnetism [13]. A systematic study of both the structure and properties of such units and the feasibility of their combination into a single crystal lattice is required for the development of such materials from molecular units differing in their chemical nature, the investigation of the interaction of such units on each other, and methods for the modification of the properties of the separate units to impart desired properties to the hybrid materials. _______ * For Communication 30 see [1]. * 2 Dedicated to Academician of the Russian Academy of Sciences B. A. Trofimov on his 70th jubilee. __________________________________________________________________________________________

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Variety of molecular conducting layers in the family of radical cation salts based on BEDT-TTF with the metal mononitrosyl complex [OsNOCl5]2–

Cited by 15 publications

References 41 publications

Effective Coulomb interactions within BEDT-TTF dimers

Effective Coulomb interactions within BEDT-TTF dimers

Single-Crystal-to-Single-Crystal Transformation from δ-(BEDT-TTF)4[OsNOCl5]1.33(C6H5NO2)0.67 to β"-(BEDT-TTF)3[OsNOCl5]

Photo- and thermochromic spiranes. 31.* Photochromic cationic spiropyrans with a pyridinium fragment in the aliphatic side chain*2

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