Abstract:
<正>采用自旋极化密度泛函和广义梯度近似的方法,探讨了不同覆盖度下金属簇X(X=Pt-Au和Au-Au)在(3×2)TiO2(110)完整表面上的吸附行为.计算结果表明,当θ<1/2ML时,金属簇X在TiO2(110)表面上吸附能随覆盖度的增加而增加;当θ>1/2ML时,除了
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Year: 2012
Language: Chinese
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