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Structure of Ga-Sb-Se glasses by combination of Se-77 NMR and neutron diffraction experiments with molecular dynamics

Autor: David Le Coq, Fan Zeng, Claire Roiland, Laurent Cormier, A. Lecomte, Laurent Calvez, Eric Furet

Publikováno v: Journal of Non-Crystalline Solids
Journal of Non-Crystalline Solids, 2021, 557, pp.120574. ⟨10.1016/j.jnoncrysol.2020.120574⟩
Journal of Non-Crystalline Solids, Elsevier, 2021, 557, pp.120574. ⟨10.1016/j.jnoncrysol.2020.120574⟩

International audience; This paper deals with the structural investigation of a new class of glasses belonging to the Ga-Sb-Se system. Neutron diffraction and 77 Se NMR were performed on the Ga 8 Sb 27 Se 65 glass composition to understand the struct

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a169d8bf7b0ed3b94f04506157adde4
https://hal.science/hal-03190405

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Study of the Ge20Te80-xSex glassy structures by combining solid state NMR, vibrational spectroscopies and DFT modelling

Autor: Michaël Deschamps, Virginie Nazabal, Catherine Boussard-Plédel, Eric Furet, Claire Roiland, Bruno Bureau, Claudia Gonçalves, Marc Dussauze, Raphaël Méreau

Publikováno v: Journal of Solid State Chemistry
Journal of Solid State Chemistry, Elsevier, 2021, 297, pp.122062. ⟨10.1016/j.jssc.2021.122062⟩
Journal of Solid State Chemistry, 2021, 297, pp.122062. ⟨10.1016/j.jssc.2021.122062⟩

International audience; The glassy ternary system Ge-Te-Se is currently receiving an increased attention due to its extended range of transmission in the infrared opening the way to various potential applications in photonics. In this study, a multi-

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dbce4fa9122e49d3f83dafa1f8b56843
https://hal.archives-ouvertes.fr/hal-03196087

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DFT Simulations as Valuable Tool to Support NMR Characterization of Halide Perovskites: the Case of Pure and Mixed Halide Perovskites

Autor: Eric Furet, Claudio Quarti, Claudine Katan

Publikováno v: Helvetica Chimica Acta
Helvetica Chimica Acta, Wiley, 2021, 104 (5), pp.e2000231. ⟨10.1002/hlca.202000231⟩
Helvetica Chimica Acta, 2021, 104 (5), pp.e2000231. ⟨10.1002/hlca.202000231⟩

International audience; Solid state NMR spectroscopy is swiftly emerging as useful tool to characterize the structure, composition and dynamic properties of lead halide perovskites. On the other hand, interpretation of solid state NMR signatures is o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::180f8e2b392965a890e06d62399c80cf
https://hal.archives-ouvertes.fr/hal-03217072

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Experimental and Theoretical Insights into the Structure of Tellurium Chloride Glasses

Autor: A. Lecomte, David Le Coq, Laurent Le Pollès, Shinji Kohara, Lila Bouëssel du Bourg, Eugene Bychkov, Chris J. Benmore, Eric Furet

Publikováno v: Inorganic Chemistry
Inorganic Chemistry, American Chemical Society, 2018, 57 (5), pp.2517-2528. ⟨10.1021/acs.inorgchem.7b02868⟩
Inorganic Chemistry, 2018, 57 (5), pp.2517-2528. ⟨10.1021/acs.inorgchem.7b02868⟩

International audience; The structure of the binary chalcohalide glasses TeCl (0.35 ≤ x ≤ 0.65) is considered by combining experimental and theoretical results. The structural network properties are influenced by a competition between ionic and c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d76b9d9d0175057d387a36aa3ba6074
https://hal-univ-rennes1.archives-ouvertes.fr/hal-01740156

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Impact of Te on the structure and77Se NMR spectra of Se-rich Ge–Te–Se glasses: a combined experimental and computational investigation

Autor: Michaël Deschamps, Bruno Bureau, Chris J. Pickard, Catherine Boussard-Plédel, Laurent Le Pollès, Lila Bouëssel du Bourg, Eric Furet, Claire Roiland

Publikováno v: Physical Chemistry Chemical Physics. 17:29020-29026

Selenium-rich Ge–Te–Se glasses have been synthesized along the GeSe4–GeTe4 pseudo-composition line and acquired by 77Se Hahn echo magic-angle spinning NMR. The comparison with the GeSe4 spectrum shows a drastic modification of the typical doubl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9d8440e4a7c01735c3803ea3d2a74ec1
https://doi.org/10.1039/c5cp04416b

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Shape Modulation of Octanuclear Cu(I) or Ag(I) Dichalcogeno Template Clusters with Respect to the Nature of their Encapsulated Anions: A Combined Theoretical and Experimental Investigation

Autor: Chen-Wei Liu, Ping-Kuei Liao, Eric Furet, Ching-Shiang Fang, Camille Latouche, Jérôme Cuny, Jean-Yves Saillard, Yan-Ru Lin, Samia Kahlal

Publikováno v: Inorganic Chemistry
Inorganic Chemistry, American Chemical Society, 2013, 52 (13), pp.7752-7765. ⟨10.1021/ic400959a⟩
Inorganic Chemistry, 2013, 52 (13), pp.7752-7765. ⟨10.1021/ic400959a⟩

International audience; M8L6 clusters (M = Cu(I), Ag(I); L = dichalcogeno ligand) are known for their ability to encapsulate various kinds of saturated atomic anions. Calculations on the models [M8(E2PH2)6]2+ (M = Cu(I), Ag(I); E = S, Se) and the ion

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15aefa820ba87ab99fbc331977e9c361
https://doi.org/10.1021/ic400959a

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Electric field gradient calculations in paramagnetic compounds using the PAW approach. Application to 23Na NMR in layered vanadium phosphates

Autor: L. Le Polles, Jérôme Cuny, E. Le Fur, Eric Furet, Romain Gautier, Jonathan R. Yates

Publikováno v: Magnetic Resonance in Chemistry. 48:S171-S175

This article presents ab initio calculations of electric field gradient (EFG) parameters as a tool for the structural characterization of paramagnetic crystalline compounds. Previously reported ²³Na NMR parameters of vanadium + IV containing vanado

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::89e818d90eede000c3bd70bd3f3367a0
https://doi.org/10.1002/mrc.2674

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Unusual Coexistence of Magnetic and Nonmagnetic Mo6 Octahedral Clusters in a Chalcohalide Solid Solution: Synthesis, X-ray Diffraction, EPR, and DFT Investigations of Cs3Mo6Ii6Ii2−xSeixIa6

Autor: Christiane Perrin, Régis Gautier, Jean-François Halet, Kaplan Kirakci, Bruno Fontaine, Stéphane Cordier, Alexander I. Shames, Olivier Hernandez, Eric Furet

Publikováno v: Chemistry-A European Journal
Chemistry-A European Journal, 2007, 13 (34), pp.9608-9616. ⟨10.1002/chem.200700370⟩
Chemistry-A European Journal, Wiley-VCH Verlag, 2007, 13 (34), pp.9608-9616. ⟨10.1002/chem.200700370⟩

International audience; The Cs3Mo6Ii6Ii2−xSeixIa6 series has been obtained by a solid-state route. There is evidence for a solid solution between the compositions Cs3Mo6Ii6Ii0.8Sei1.2Ia6 and Cs3Mo6Ii6Ii0.4Sei1.6Ia6 (space group: Requation imagec, Z

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3bc7fd2cc739eda8054628ace26fc546
https://doi.org/10.1002/chem.200700370

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Structure and Stability of VO2+ in Aqueous Solution: A Car−Parrinello and Static ab Initio Study

Autor: Aymeric Sadoc, Laurent Le Pollès, Eric Furet, Sabri Messaoudi, Jean-Yves Pivan, Eric Le Fur, Régis Gautier

Publikováno v: Inorganic Chemistry
Inorganic Chemistry, American Chemical Society, 2007, 46 (12), pp.4835-4843. ⟨10.1021/ic0614519⟩
Inorganic Chemistry, 2007, 46 (12), pp.4835-4843. ⟨10.1021/ic0614519⟩

International audience; Quantum chemical calculations have been carried out to get some insight concerning the effects of temperature and solvent acidity on the structure and stability of solvated VO2+ as the elementary chemical unit involved in the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8906b16caf24587ac00af40cbc1f93a
https://doi.org/10.1021/ic0614519

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