Exploring the structural and magnetic properties of TiO2/SnO2 core/shell nanocomposite: An experimental and density functional study

摘要

TiO2/SnO2 core/shell nanocomposite is prepared via a simple sal-gel method and the properties are compared with the individual TiO2 (core) and SnO2 (shell). The corresponding characterizations are carried out in terms of structural and magnetic properties of TiO2/SnO2, TiO2 and SnO2 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 TiO2/SnO2 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 TiO2/SnO2 with TiO2 (1 1 0) and SnO2 (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 TiO2 and SnO2. In this report, we have attempted to relate this experimental observation with the results of the first principle calculations. (C) 2014 Elsevier Inc. All rights reserved.