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

Journal Article · Mon Dec 15 00:00:00 EST 2014 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/J.JSSC.2014.08.022· OSTI ID:22451119

Chetri, Pawan; Basyach, Priyanka; Choudhury, Amarjyoti

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 relate 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.

• OSTI ID: 22451119
• Journal Information: Journal of Solid State Chemistry, Vol. 220; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

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