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The gas‐phase reactivity of [V2O5]+ and [Nb2O5]+ towards ethane has been investigated by means of mass spectrometry and density functional theory (DFT) calculations. The two metal oxides give rise to the formation of quite different reaction products; for example, the direct room‐temperature conversions C2H6→C2H5OH or C2H6→CH3CHO are brought about solely by [V2O5]+. In distinct contrast, for the couple...
The polarity of GaN surface may have a substantial influence on its electronic structure, So the (0001) and (112̅0) surfaces and their electronic structures are studied based on density-functional theory using the local-density approximation (LDA) as well as the hybrid functional approach were studied by First-principles study. It presents the change of surface atoms position and analyses the surface...
The geometrical structure and Hubbard U parameter optimization and correction of Co doped 48-atom supercell of AlN was optimiazed by using the ultra-soft pseudopotential method of total-energy plane wave based on the density functional theory (DFT), combined with the generalized gradient approximation (GGA) in this paper.The structure of Co doped AlN, bands and optical properties have been calculated...
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