A THEORETICAL STUDY OF METAL OXIDES
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Date
0022-06-22
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KINNAIRE COLLEGE PHYSICS DEPARTMENT
Abstract
Crystallographic characteristics of different materials such as ZrO2 and 𝛼-Fe2O3 was
theoretically analyzed. Modeling is the modern field of physics. Modeling comes in
action for such conditions when it is either difficult or impossible to perform
experiments and achieve particular conditions. Instead of directly performing
experiments and taking measurements modeling is used as replacement. The goal of
theoretical modelling is to make a particular aspect or an entire behavior of
experimental evidences easier to grasp, characterize, simulate and visualize with
eventually being able to forecast such behavior through the use of changing
parameters. Transition metal oxide-based nanomaterials such as ZnO, Co3O4, RuO2,
Fe2O3, ZrO2, MnO2, IrO2, V2O5, WO3 and In2O3 have attracted a lot of attention due
to their capacity to interact with atoms, molecules and ions not just at their active
surfaces but also throughout the material. In this research, metal oxide-based
nanomaterials polymorphs ZrO2 and 𝛼-Fe2O3 crystal structures models were created
such as wireframe, polyhedral, stick and space filling for enhanced perception by
using VESTA software. VESTA tool is used to visualize fractional coordinates for
𝛼-Fe2O3 and ZrO2. By using VESTA software powder diffraction pattern (XRD)
were also formed and gives most intense lattice planes (111) and (104) for ZrO2 and
𝛼-Fe2O3 respectively. Calculated bond length of zirconium Zr with oxygen O1 and
O2 is 2.1070 Å and 2.2634 Å sequentially while on the other hand bond length
between Iron Fe and oxygen O is 1.5400 Å. The bond length is calculated in
angstrom. These transition metal oxide-based nanomaterials are used in the field of
security, energy and environment