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Effects of N adsorption on the structural and electronic properties of SrTiO3(0 0 1) surface

✍ Scribed by K.L. Zhao; D. Chen; D.X. Li

Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
875 KB
Volume
256
Category
Article
ISSN
0169-4332

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✦ Synopsis

The atomic configurations, bonding characteristics, and electronic structures of the N-adsorbed (directly and substitutionally) SrTiO 3 (0 0 1) surface are studied by using first-principles method based on the density functional theory. From the analysis of the energetics and density of states, it is found that the stability of the directly adsorbed N depends on the relative position of N atom to the surface. To better understand the effects of the substitutionally adsorbed N on the surface, as an example, the behavior of Au atoms adsorbed on the N-substituted surface is discussed in detail. There is clearly a synergy effect between the substitution of N for O s (I) and the adsorption of Au atoms on the SrTiO 3 (0 0 1) surface.

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