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利用原子与表面簇合物相互作用的5参数Morse势方法(简称5-MP)系统地研究了O-Ru低指数面及Ru(1120),(1121)台阶面体系,获得了吸附几何、结合能、振动频率等临界点特性,所得相关数据与实验结果非常吻合.并且通过理论计算及原子吸附态振动指纹的遗传、遗变特性预言了氧原子在Ru(1121)台阶面的吸附.本文认为氧原子在HCP晶格的金属表面上的吸附倾向于三重位.
The 5-parameter Morse potential method (referred to as 5-MP for short) interacting with surface clusters was used to systematically study the O-Ru low index surface and the Ru (1120) and (1121) Energy and vibration frequency. The data obtained are in good agreement with the experimental results, and the adsorption and desorption of oxygen atoms on Ru (1121) surface are predicted by theoretical calculations and atomic and vibrational vibrational fingerprinting. The adsorption of oxygen atoms on the metal surface of the HCP lattice tends to triplet.