摘要
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 dissociative chemisorption of oxygen on Cu(100) surface at the state of 2^(1/2)×2^(1/2)R45°-O has been studied by extended Hukel molecular orbital method. On the basis of experimental data, the most suitable K parameter value is chosed. It is found that the four-fold sice is the most favorable site for oxygen chemisorption on Cu(100) surface al the state of 2^(1/2)×2^(1/2)R 45° -O LEED structure and the most excellent site for oxygen chemisorption on Cu(100) surface in the conversion of alcohol to aldehyde. The calculated bond length between oxygen and copper atoms and the work function change agree fairly with the experimental results. The binding energy and net charge are also calculated. The net charge of oxygen atoms is -0.5c . The orbital interaction and clectron transfer are discussed.
基金
国家自然科学基金
