On Raman scattering from selected M2AC compounds

2007 ◽  
Vol 22 (10) ◽  
pp. 2651-2654 ◽  
Author(s):  
Oren D. Leaffer ◽  
Surojit Gupta ◽  
Michel W. Barsoum ◽  
Jonathan E. Spanier
Keyword(s):  
Raman Scattering ◽  
Optical Phonon ◽  
Density Functional ◽  
Scattering Spectra ◽  
Raman Scattering Spectra ◽  
The One ◽  
Ternary Carbides ◽  
Theoretical Simulations ◽  
Raman Active Phonon ◽  
Good Agreement

We report on the one-phonon Raman scattering spectra from the following M2AC MAX-phase ternary carbides: Ti2AlC, V2AlC, Cr2AlC, Nb2AlC, Ta2AlC, Ti2InC, Hf2InC, V2GeC, Cr2GeC, V2AsC, and Nb2AsC. We also report the results of calculations of the Γ-point, Raman-active phonon energies for these phases based on density functional theoretical simulations, including the effect of the k-point sampling on the convergence of phonon energies. Good agreement between all measured and calculated Γ-point Raman-active optical phonon energies is obtained.

scholarly journals Application of Vibrational Spectroscopy Supported by Theoretical Calculations in Identification of Amorphous and Crystalline Forms of Cefuroxime Axetil

2015 ◽  
Vol 2015 ◽  
pp. 1-8 ◽  
Author(s):  
Alicja Talaczyńska ◽  
Kornelia Lewandowska ◽  
Anna Jelińska ◽  
Piotr Garbacki ◽  
Agnieszka Podborska ◽  
...  
Keyword(s):  
Raman Scattering ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Cefuroxime Axetil ◽  
Basis Set ◽  
Raman Scattering Spectroscopy ◽  
Scattering Spectra ◽  
Ft Ir ◽  
Raman Scattering Spectra ◽  
Ir And Raman

FT-IR and Raman scattering spectra of cefuroxime axetil were proposed for identification studies of its crystalline and amorphous forms. An analysis of experimental spectra was supported by quantum-chemical calculations performed with the use of B3LYP functional and 6-31G(d,p) as a basis set. The geometric structure of a cefuroxime axetil molecule, HOMO and LUMO orbitals, and molecular electrostatic potential were also determined by using DFT (density functional theory). The benefits of applying FT-IR and Raman scattering spectroscopy for characterization of drug subjected to degradation were discussed.

PRESSURE DEPENDENCE OF IMPURITY INDUCED RAMAN SCATTERING SPECTRA I N ZnS CRYSTALS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-743-C6-745
Author(s):  
M. Zigone ◽  
M. Vandevyver ◽  
D. N. Talwar
Keyword(s):  
Raman Scattering ◽  
Pressure Dependence ◽  
Scattering Spectra ◽  
Raman Scattering Spectra
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