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By means of theory and experiments, the application capability of nickel ditelluride (NiTe2) transition‐metal dichalcogenide in catalysis and nanoelectronics is assessed. The Te surface termination forms a TeO2 skin in an oxygen environment. In ambient atmosphere, passivation is achieved in less than 30 min with the TeO2 skin having a thickness of about 7 Å. NiTe2 shows outstanding tolerance to CO...
First-principles investigation of elastic, electronic, and optical properties of orthorhombic Na3AlF6 has been carried out by DFT using plane-wave pseudo-potentials within the LDA and GGA. Calculated lattice parameters agree well with experimental results. From calculated elastic constants, Na3AlF6 is a mechanically stable anisotropic and behaves in a ductile manner. Electronic structure analysis...
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