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用EHMO方法研究了氧在铜(100)晶面上,离解吸附初始态(2~(1/2)×2~(1/2))R45°-0时的吸附行为,根据实验数据选择出最佳K参数。计算得出四重位是氧在铜(100)面上(2~(1/2)×2~(1/2))R45°-0 LEED结构的最优吸附构型。计算的铜氧键长,功函变化与实验结果相当吻合,结合能和氧原子的净电荷与实验结果符合较好。对氧和铜原子间轨道相互作用和电子转移也进行了讨论。
The adsorption behavior of oxygen on the copper (100) crystal plane was studied by EHMO method. The adsorption behavior of oxygen at R45 ° -0 (2 ~ (1/2) × 2 ~ (1/2) The best K parameter. The results show that the quaternary position is the optimal adsorption structure for oxygen R45 ° -0 LEED on copper (100) surface (2 ~ (1/2) × 2 ~ (1/2)). The calculated copper-oxygen bond length and work function change are in good agreement with the experimental results. The net charge of the binding energy and oxygen atoms is in good agreement with the experimental results. The orbital interactions and electron transfer between oxygen and copper atoms are also discussed.