2013
DOI: 10.1021/ja410818e
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Weak Ferromagnetic Ordering of the Li+[TCNE]•– (TCNE = Tetracyanoethylene) Organic Magnet with an Interpenetrating Diamondoid Structure

Abstract: Li[TCNE] (TCNE = tetracyanoethylene) magnetically orders as a weak ferromagnet (canted antiferromagnet) below 21.0 ± 0.1 K, as observed from the bifurcation of the field-cooled and zero-field-cooled magnetizations, as well as remnant magnetization. The structure, determined ab initio from synchrotron X-ray powder diffraction data, consists of a planar μ4-[TCNE](•-) bound to four tetrahedral Li(+) ions. The structure consists of two interpenetrating diamondoid sublattices, with closest interlattice distances of… Show more

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Cited by 24 publications
(13 citation statements)
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References 31 publications
(26 reference statements)
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“…Here, we present a comparative dispersion-corrected density functional theory (DFT) computational study of the possibilities of Li and Na storage in tetracyanoethylene-based molecular (vdW) and covalent crystals. Specifically, we confirm the previously reported XRD structure of Li-TCNE [27] and predict the existence of a covalent Na-TCNE crystal. We identify Li and Na insertion sites and compare the energetics and voltages as well as the theoretical capacities of Li vs. Na storage in vdW vs. covalent crystals.…”
Section: Introductionsupporting
confidence: 90%
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“…Here, we present a comparative dispersion-corrected density functional theory (DFT) computational study of the possibilities of Li and Na storage in tetracyanoethylene-based molecular (vdW) and covalent crystals. Specifically, we confirm the previously reported XRD structure of Li-TCNE [27] and predict the existence of a covalent Na-TCNE crystal. We identify Li and Na insertion sites and compare the energetics and voltages as well as the theoretical capacities of Li vs. Na storage in vdW vs. covalent crystals.…”
Section: Introductionsupporting
confidence: 90%
“…Further, the voltages reported for this material are 2.5~3.2 V which is not optimal for either cathodic (where voltages 4 V are desired) or anodic (where voltages closer to 0 are desired) operation. Therefore, here, we consider a smaller tetracyanide molecule without the (potentially dead-weight) aromatic ring, tetracyanoethylene (TCNE) [27] as a potential new organic electrode material which is expected to have high specific capacity and voltages more suited for anodic operation [26,28,29]. TCNE is a lighter molecule which is expected to attach up to 4 Li/Na atoms [27], which would result in a theoretical specific capacity of about 840 mAh/g (TCNE) .…”
Section: Introductionmentioning
confidence: 99%
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“…The well-studied Mott-Hubbard systems such as κ-(ET) 2 X and Z[Pd(dmit) 2 ] 2 possess a quasi-two-dimensional triangular lattice of the molecular dimer unit [19][20][21] owing to the anisotropic intermolecular interactions between planar molecules. Thus there are only a few example of 3D molecular compounds including the diamond lattice, except for the inorganic-organic hybrid system such as Li(TCNE) and Cu(DCNQI) 2 [22][23][24], and no example is known for the half-filling diamond lattice consisting of organic molecules. The material search for 3D molecular compounds would be important for giving high-temperature magnets and superconductors.We present here the molecular material (ET)Ag 4 (CN) 5 [25] as a prime example of the 3D diamond lattice.…”
mentioning
confidence: 99%
“…Here, we present a density functional theory (DFT) computational study of the possibilities of Li and Na storage on tetracyanoethylene (TCNE). This is a light molecule which is expected to attach up to 4 Li atoms [19], which would result in a theoretical specific capacity of about 840 mAh/g (TCNE) . We confirm that up to 4 Li or Na atoms can attach to a TCNE molecule with a binding energy exceeding the cohesive energy of Li or Na metal.…”
Section: Introductionmentioning
confidence: 99%