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- W18884063 abstract "Density-functional theory (DFT) is used to study the interaction of stoichiometric and reduced $text{ZnO}(10overline{1}0)$ surfaces with ambient gases (${text{O}}_{2}$, ${text{N}}_{2}$, and ${text{H}}_{2}text{O}$) and oxygen plasmas (${text{O}}_{3}$ and atomic O). Results of adsorption geometry, formation energy, and reactive barrier are reported. Vacancy-vacancy interaction on the reduced surface is also investigated. The study reveals that ${text{O}}_{2}$, ${text{N}}_{2}$, and ${text{O}}_{3}$ only interact weakly with stoichiometric $text{ZnO}(10overline{1}0)$ while ${text{H}}_{2}text{O}$ and atomic O interact strongly. At oxygen vacancies on a reduced $text{ZnO}(10overline{1}0)$ surface, ${text{N}}_{2}$ and ${text{H}}_{2}text{O}$ do not interact while atomic O, ${text{O}}_{2}$, and ${text{O}}_{3}$ readily bind to or strongly react with the vacancy. The study also finds that O-O complexes are formed on the surface." @default.
- W18884063 created "2016-06-24" @default.
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- W18884063 date "2010-10-27" @default.
- W18884063 modified "2023-10-02" @default.
- W18884063 title "Interaction of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mtext>O</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>,<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mtext>H</mml:mtext><mml:mn>2</mml:mn></mml:msub><mml:mtext>O</mml:mtext></mml:mrow></mml:math>,<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mtext>N</mml:mtext><…" @default.
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- W18884063 doi "https://doi.org/10.1103/physrevb.82.155326" @default.
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