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Title: Exploring the structural and magnetic properties of TiO{sub 2}/SnO{sub 2} core/shell nanocomposite: An experimental and density functional study

TiO{sub 2}/SnO{sub 2} core/shell nanocomposite is prepared via a simple sol–gel method and the properties are compared with the individual TiO{sub 2} (core) and SnO{sub 2} (shell). The corresponding characterizations are carried out in terms of structural and magnetic properties of TiO{sub 2}/SnO{sub 2}, TiO{sub 2} and SnO{sub 2} nanosystems. Structural properties are studied via XRD, TEM, Raman spectroscopy, FTIR and XPS. Magnetic characterization is performed by measuring Moment vs. Applied Field for all the samples and Moment vs. Temperature for TiO{sub 2}/SnO{sub 2} core/shell nanocomposite. We also went for a better insight with the help of theoretical measures. First principle calculations have been executed using “Density Functional Theory” (DFT)-based MedeA VASP package to compare the results of TiO{sub 2}/SnO{sub 2} with TiO{sub 2} (1 1 0) and SnO{sub 2} (1 1 0) surface calculations and its effect on the magnetic nature of the specific nanoparticles. XRD, RAMAN and FTIR gave indirect evidence of formation of core shell nanostructure while TEM micrographs provide the direct evidence of formation of core shell nanostructure. The magnetic study shows a higher saturation magnetization for the core/shell nanostructure compared to pristine TiO{sub 2} and SnO{sub 2}. In this report, we have attempted to relatemore » this experimental observation with the results of the first principle calculations. - Graphical abstract: Above pictorial presentation (from left) represents the model for TS, TiO{sub 2} and SnO{sub 2} used for DFT calculation and the obtained magnetic results for all the prepared systems. - Highlights: • Synthesis of TiO{sub 2}/SnO{sub 2} core/shell nanocomposites by a simple sol–gel technique. • The nanocomposites show better magnetic property than pristine nanoparticles. • DFT based calculations also support the experimental evidences.« less
Authors:
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Publication Date:
OSTI Identifier:
22451119
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 220; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; DENSITY FUNCTIONAL METHOD; FOURIER TRANSFORMATION; INFRARED SPECTRA; MAGNETIC PROPERTIES; MAGNETISM; MAGNETIZATION; NANOCOMPOSITES; NANOPARTICLES; NANOSTRUCTURES; RAMAN SPECTROSCOPY; SOLS; SURFACES; SYNTHESIS; TIN OXIDES; TITANIUM OXIDES; TRANSMISSION ELECTRON MICROSCOPY; X-RAY DIFFRACTION; X-RAY PHOTOELECTRON SPECTROSCOPY