Structural, vibrational and optical properties of a new organic–inorganic material: (C 5 H 8 N 3 ) 2 [BiCl 5 ]
| Autor: | Chaouki Ben Hassen, Tahar Mhiri, Mohamed Boujelbene, Habib Feki, Donia Fredj, Nassira Chniba Boudjada, Slim Elleuch |
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| Přispěvatelé: | Laboratoire de Physique Appliquée, Faculté des Sciences de Sfax, Université de Sfax - University of Sfax-Université de Sfax - University of Sfax, Matériaux, Rayonnements, Structure (MRS), Institut Néel (NEEL), Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Laboratoire Physicochimie de l'Etat Solide, Université de Sfax - University of Sfax |
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Photoluminescence 010405 organic chemistry Infrared Mechanical Engineering Triclinic crystal system 010402 general chemistry Condensed Matter Physics 01 natural sciences 0104 chemical sciences Crystallography symbols.namesake Mechanics of Materials X-ray crystallography symbols [CHIM.CRIS]Chemical Sciences/Cristallography General Materials Science Density functional theory Hybrid material Raman spectroscopy Single crystal ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Materials Research Bulletin Materials Research Bulletin, Elsevier, 2017, 85, pp.23-29. ⟨10.1016/j.materresbull.2016.08.041⟩ |
| ISSN: | 0025-5408 1873-4227 |
| DOI: | 10.1016/j.materresbull.2016.08.041⟩ |
| Popis: | Single crystal of a new organic–inorganic hybrid material [C5H8N3]2BiCl5 has been synthesized by slow evaporation at room temperature and characterized by X-ray single crystal diffraction, Infrared and Raman spectroscopy coupled with DFT calculation, optical absorption and photoluminescence measurements. The single X-ray diffraction results have revealed that the compound crystallizes in the triclinic system with P 1 ¯ space group with the following parameters a = 8.744(5)A, b = 10.623(5)A, c = 10.980(5)A, α = 101.692(5)°, β = 97.826(5)°, γ = 105.280(5)°, Z = 2 and V = 943.8(8) A3. The structure is built up from bioctahedral [Bi2Cl10]4− sharing one edge and independent protonated cations inserted between anions. The cohesion between these entities is performed via N H⋯Cl hydrogen bonds. The optimized molecular structure and vibrational frequencies were calculated by the Density Functional Theory (DFT) method using the B3LYP function with the LanL2DZ basis set. A satisfactory agreement has been found between the calculated and the experimental vibrational frequencies. The photoluminescence measurements show two blue peaks which are attributed to band to band (free electron-hole transitions) and excitonic (bound electron-hole transitions) emissions within the chlorobismuthate inorganic part. |
| Databáze: | OpenAIRE |
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