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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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Overgaard, Jacob
Aarhus University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (18/18 displayed)
- 2023Electron Density Analysis of Metal-Metal Bonding in a Ni 4 Cluster Featuring Ferromagnetic Exchangecitations
- 2023Electron density analysis of metal-metal bonding in a Ni4 cluster featuring ferromagnetic exchangecitations
- 2020Chemical bonding in colossal thermopower FeSb2citations
- 2020High-Pressure Crystallographic and Magnetic Studies of Pseudo-D5h Symmetric Dy(III) and Ho(III) Single-Molecule Magnetscitations
- 2020Structure, DFT based investigations on vibrational and nonlinear optical behavior of a new guanidinium cobalt thiocyanate complexcitations
- 2019Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexescitations
- 2018Determination of d-Orbital Populations in a Cobalt(II) Single-Molecule Magnet Using Single-Crystal X-ray Diffractioncitations
- 2017Crystal structure across the β to α phase transition in thermoelectric Cu2−xSecitations
- 2016Anisotropic compressibility of the coordination polymer emim[Mn(btc)]citations
- 2016Electron Density Analysis of the "O-O" Charge-Shift Bonding in Rubrene Endoperoxidecitations
- 2014$mathrm{(NH_{4})_{4}Sn_{2}S_{6}·3H_{2}O}$: Crystal Structure, Thermal Decomposition, and Precursor for Textured Thin Filmcitations
- 2014Alkali Metal Ion Templated Transition Metal Formate Framework Materialscitations
- 2014Alkali Metal Ion Templated Transition Metal Formate Framework Materials:Synthesis, Crystal Structures, Ion Migration, and Magnetismcitations
- 2014Metal distribution and disorder in the crystal structure of [NH2Et2][Cr7MF8(tBuCO2)16] wheel molecules for M = Mn, Fe, Co, Ni, Cu, Zn and Cdcitations
- 2013Pressure versus temperature effects on intramolecular electron transfer in mixed-valence complexescitations
- 2012Charge density study of two FeS2 polymorphs
- 2012Charge density study of two FeS2 polymorphs:Experimental charge density study of two FeS2 structures
- 2009Experimental charge density in an oxidized trinuclear iron complex using 15 K synchrotron and 100 K conventional single-crystal X-ray diffractioncitations
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document
Charge density study of two FeS2 polymorphs
Abstract
Experimental charge density studies of inorganic solids have proven to be a difficult task due to systematic errors related to data collection such as absorption and extinction; however, the use of synchrotron radiation has the potential to minimize these problems. [1] One of the pioneering experimental electron density studies of an inorganic solid containing a transition metal was presented by Stevens et al. [2] who investigated the effect of crystal-field splitting of the partially filled iron d-orbitals in the pyrite structure of FeS2. Other studies of various FeS2 structures, including pyrite, has been performed by Gibbs et al. [3], however, these are all based on theoretical calculations rather than experiment. <br/>In the current study we revisit FeS2 through an experimental charge density study of the two low-spin iron FeS2 structures, pyrite and marcasite. High-quality, low-temperature single crystal diffraction data were collected with synchrotron radiation on both compounds at the ChemMatCARS beamline at the Advanced Photon Source. Extinction and absorption effects were minimized using small crystals (10 μm) and high-energy (28 keV) radiation. The experimental charge density has been determined by multipole least squares modelling and analyzed by means of the Quantum Theory of Atoms in Molecules. The resulting topology has been compared to the results obtained by Gibbs et al. and to current periodic ab-initio DFT calculations and in general a good agreement between experiment and theory is found.<br/><br/>References<br/>[1] P. Coppens, Synchrotron Radiation in Crystallography, Academic Press: New York, 1992.<br/>[2] E.D. Stevens, M.L. DeLucia, P. Coppens, Inorg. Chem. 19 (1980) 813-820.<br/>[3] G.V. Gibbs, D.F. Cox, K.M. Rosso, N.L. Ross, R.T. Downs, M.A. Spackman, J. Phys. Chem. B. 111 (2007) 1923-1931.<br/>[4] R.F.W. Bader, Atoms In Molecules, A Quantum Theory, Oxford Science Publications: Oxford, 1990.<br/>