Effects of Atomic N Adsorption on Electronic Structures of MgO (001) Surface
Research Area: | Volume 6,Issue 1, Jan. 2017 | Year: | 2017 |
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Type of Publication: | Article | Keywords: | Electronic Structure, Atomic Adsorption |
Authors: |
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Journal: | IJEIR | Volume: | 6 |
Number: | 1 | Pages: | 1-5 |
Month: | January | ||
ISSN: | 2277-5668 | ||
Abstract: | 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. |
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