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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Fojud, Zbigniew
Adam Mickiewicz University in Poznań
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (7/7 displayed)
- 2020Phase transitions, molecular dynamics and structural properties of 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquidcitations
- 2010Molecular dynamics in grafted polydimethylsiloxanescitations
- 2009Crystal structure, electric field gradient, and electronic charge densities in ReB<inf>2</inf>: A single crystal x-ray, B<sup>11</sup> nuclear magnetic resonance, and first-principles studycitations
- 2009The aluminium effect on the structure of silico-phosphate glasses studied by NMR and FTIRcitations
- 2008Redetermination of the structure and dielectric properties of bis(thiourea) pyridinium iodide - A new ferroelectric inclusion compoundcitations
- 2005Spectroscopic studies of poly(ε-caprolactone)/sodium montmorillonite nanocompositescitations
- 2005Structure of multicomponent SiO<inf>2</inf>-Al<inf>2</inf>O <inf>3</inf>-Fe<inf>2</inf>O<inf>3</inf>-CaO-MgO glasses for the preparation of fibrous insulating materialscitations
Places of action
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article
Crystal structure, electric field gradient, and electronic charge densities in ReB<inf>2</inf>: A single crystal x-ray, B<sup>11</sup> nuclear magnetic resonance, and first-principles study
Abstract
<p>We have grown a single crystal of ReB<sub>2</sub> and refined its crystal structure. Our structural studies confirmed the hexagonal structure (space group P 6<sub>3</sub> /mmc) with lattice parameters a=2.8982 (1) Å and c=7.4723 (3) Å. We also report the observation of first order satellites in the B <sup>11</sup> nuclear magnetic resonance, which indicated the presence of a nonzero quadrupole coupling frequency, ν<sub>Q</sub> =276±3 kHz, and an asymmetry parameter η=0 at the boron atom sites. These values are in excellent agreement with electric-field-gradient (EFG) tensor calculations based on first principles. These calculations showed that the principal axis of the most negative EFG-tensor component, V<sub>ZZ</sub>, is parallel to the c -axis of the crystal. This behavior is in agreement with the observed excess of B p<sub>z</sub> charge (c direction) over the p<sub>x</sub> and p<sub>y</sub> charges and is related to stronger metal-boron bonds compared to previously studied YB<sub>12</sub> and LaB<sub>6</sub>, where the B-B bonds are stronger. Finally, the bonding properties of ReB<sub>2</sub> are discussed in terms of densities of states, valence-electron densities, and partial charges. © 2009 American Institute of Physics.</p>