Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment.
Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment.
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从头算遗传算法和实验研究了Mo(112)表面的氧吸附。
DOI：
10.1063/1.2743427
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发表时间：
2007
期刊：
影响因子：
--
通讯作者：
H. Freund
中科院分区：
文献类型：
--
作者：
M. Sierka;T. Todorova;J. Sauer;S. Kaya;D. Stacchiola;J. Weissenrieder;S. Shaikhutdinov;H. Freund
密度泛函理论与遗传算法相结合，用于确定氧在 Mo(112) 表面吸附时观察到的 p(1x2) 和 p(1x3) 表面结构的原子模型。作者的模拟揭示了 Mo(112) 异常的灵活性，导致氧诱导重建，并导致比迄今为止任何建议更稳定的结构。预测模型稳定性的比较表明，不同的 p(1x2) 和 p(1x3) 结构可能在很宽的氧压范围内共存。纯p(1x2)结构只能在狭窄的氧压范围内获得。相反，纯 p(1x3) 结构不能作为稳定相存在。模拟结果得到了低能电子衍射、X射线光电子能谱和扫描隧道显微镜获得的大量实验数据的充分支持。
Density functional theory in combination with genetic algorithm is applied to determine the atomic models of p(1x2) and p(1x3) surface structures observed upon oxygen adsorption on a Mo(112) surface. The authors' simulations reveal an unusual flexibility of Mo(112) resulting in oxygen-induced reconstructions and lead to more stable structures than any suggested so far. Comparison of the stabilities of the predicted models shows that different p(1x2) and p(1x3) structures may coexist over a wide range of oxygen pressures. A pure p(1x2) structure can be obtained only in a narrow region of oxygen pressures. In contrast, a pure p(1x3) structure cannot exist as a stable phase. The results of simulations are fully supported by a multitude of experimental data obtained from low energy electron diffraction, x-ray photoelectron spectroscopy, and scanning tunneling microscopy.