Diao Zhao Yu, Han Ling Li, Wang Ze Xin, Dong Chen Chu
Department of Chemistry, Shandong Normal University, Jinan, Shandong 250014, China.
J Phys Chem B. 2005 Mar 31;109(12):5739-45. doi: 10.1021/jp0457803.
The extended LEPS of O(2)-Cu single crystal plane systems is constructed by means of 5-MP (the 5-parameter Morse potential). Both the adsorption and dissociation of O(2) on Cu low-index surfaces are investigated with extended LEPS in detail. All critical characteristics of the system that we obtain, such as adsorption geometry, binding energy, eigenvalues for vibration, etc., are in good agreement with the experimental results. Our calculated results suggest there are many differences between O(2)-Cu (110) and O(2)-Pd (110) systems. On a Cu (110) surface, O(2) adsorbs in a tilted configuration and there are two lowest energy dissociation channels along the [001] and [10] directions, respectively. We speculate that the adsorption geometry of O(2) on the metal surfaces relates to the lattice constant of metal. Meanwhile, We use the concepts of the molecular dissociation limit and the surface dissociation distance to analyze again the dissociation mechanism of the O(2) on the low-index surfaces.
通过5-MP（5参数莫尔斯势）构建了O(2)-Cu单晶面体系的扩展LEPS。利用扩展LEPS详细研究了O(2)在Cu低指数表面上的吸附和解离。我们获得的该体系的所有关键特性，如吸附几何结构、结合能、振动本征值等，都与实验结果高度吻合。我们的计算结果表明，O(2)-Cu(110)和O(2)-Pd(110)体系之间存在许多差异。在Cu(110)表面上，O(2)以倾斜构型吸附，并且分别沿着[001]和[10]方向存在两个最低能量的解离通道。我们推测O(2)在金属表面上的吸附几何结构与金属的晶格常数有关。同时，我们利用分子解离极限和表面解离距离的概念，再次分析了O(2)在低指数表面上的解离机理。
