Effects of Atomic N Adsorption on Electronic Structures of MgO (001) Surface
|Research Area:||Volume 6,Issue 1, Jan. 2017||Year:||2017|
|Type of Publication:||Article||Keywords:||Electronic Structure, Atomic Adsorption|
The adsorption effects of atomic N on atomic configurations, bonding characteristics, and electronic structures of MgO(001) surface are investigated by performing the plane-wave pseudopotential calculations within the density functional theory. After structure optimizations, it is found that not only the stability of N but the surface distortions are deeply dependent on the relative position of the adsorbed N atom to the surface. Based on the analysis of energy band structures, projected densities of states and electron densities difference of the surface atoms, it is revealed that the N-induced electron states are closely related to electron transfer from the adsorbed N to the surface. Our results suggest that atomic N adsorption would improve the catalytic activity of pure MgO(001) surface.
Full text: IJEIR_2182_FINAL.pdf