MORPHOLOGICAL AND VIBRATIONAL CHARACTERIZATIONS OF SnO2 NANO MATERIAL USING COMPUTATIONAL CALCULATIONS

Abstract

In this research work, SnO2 Nano material was prepared using popular sol-gel combustion route. The XRD characterization was made along with the results obtained from the computational calculations. The inter planes of the crystals have been identified and the (000), (111), (222), (110), and (220) sequence of translational symmetry was keenly analyzed. The optimized parameters were calculated at different temperatures and they were compared with experimental results. The crystal lattice constants were calculated and the results were found to be supported the observed data. The Vibrational assignments made upon which the active compositional parts of the SnO2 compound were recognized. The active IR and Raman bands of Sn-O bonds at different planes causing XRD peaks with maximum intensity were ensured. As the topographical effect of present nano system of particles was enabled, the molecular arrangement of crystal system was found to be having enriched surface area. The kubo gap of the prepared and the materials with annealing temperatures were determined and compared with calculated values at IR and UV-Visible regions. The light dispersion coefficient of the SnO2 material was found and the relative parameters were calculated from the polarizability and hyperpolarizability constants. The frontier interactions profile was mapped and the cause of gas sensing property was studied. 

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Keywords: SnO2, Raman bands, Sn-O, dispersion, Kubo gap, polarizability and hyperpolarizability.

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