Affiliation:
1. Department of Chemistry, University of Malakand, Chakdara Dir (L), Pakistan
Abstract
Abstract
Ternary palladium and platinum oxides NaPd3O4 and NaPt3O4 are studied theoretically using DFT. The calculated structural parameters and geometry are found consistent with the experiments. The mechanical properties analysis show that both compounds are elastically stable; anisotropic and reveal the ductile nature. Electronic cloud explain that the chemical bond between Na and Pd/Pt is ionic, whereas between O and Pd/Pt is covalent. The electronic band structures and densities of states demonstrate that these compounds are metals. The d-state splitting explains the origin of the electronic behaviour of these oxides. The optimised magnetic phase energies and magnetic susceptibility confirm that these oxides are paramagnetic metals.
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics
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