Abstract

Roya Rouhani

DOI : http://dx.doi.org/10.13005/ojc/310330

This study was carried out to investigate the zirconium carbide nano-sheet. Zirconium carbide is one of the metal carbides with unique chemical and physical properties such as high melting point (~3540°C), high hardness (~25 Gpa), wear resistance and high thermal conductivity, and has been shown to have a wide range of applications in various industries. Ab initio methods were carried out for the zirconium carbide nano-sheet using the Gaussian 09 program for the first time. Thus, B3LYP was selected for calculating the natural bond orbital (NBO), Nuclear magnetic resonance (NMR), Electron paramagnetic resonance (EPR) and polar.

zirconium carbide nano-sheet; NBO; NMR; EPR and polar

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