Iranian Journal of Chemistry

Iranian Journal of Chemistry

Calculating and investigating the properties of the structure (electronic and mechanical) of mxene - titanium carbide

Document Type : Original Article

Authors
Ali hossein Mohammad Zaheri 1
Hadi Mohammad Zaheri 2
1 Department of Physics,, Faculty of science, Payame Noor University
2 Department of computer- Faculty of engineering- Islamic azad university of arak
10.22036/cr.2023.390474.1210
Abstract
Abstract
Since the discovery of graphene, the family of two-dimensional materials has been expanding rapidly, Especially since 2011, with the emergence of transition metal carbides and nitrides, called MXenes, a new and widely used group was added to this group of materials.
These materials have a hydrophilic surface with unique mechanical-ceramic properties, and also have a very high surface ratio with the ability to modify the surface. Mxenes nanomaterials have very unique electrical, optical, magnetic and biological properties that can be effective in advancing new generation batteries, Supercapacitors, electromagnetic insulators, high strength composite materials and other fields such as medicine. Since their discovery, about 30 different mxnene have been synthesized. Also, the structure and properties of several tens of items have been investigated and studied by the static first method and various computer simulation methods. Considering the outstanding progress in the field of this group of two-dimensional materials, it seems necessary to investigate various properties and their potential applications. In this article, the structural and mechanical properties of maxin titanium carbide are investigated. Structural studies show that this two-dimensional material has high conductivity, which is completely consistent with other studies. Also, the examination of the mechanical properties shows the strength and hammer ability of this material, which is also in good agreement with this group of Maxine materials.

Graphical Abstract

Calculating and investigating the properties of the structure (electronic and mechanical) of mxene - titanium carbide
Keywords
"Quantum Espresso" software package
Mxene
two-dimensional materials
density functional theory

Subjects

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  • Receive Date 07 April 2023
  • Revise Date 28 June 2023
  • Accept Date 04 August 2023