CH3NO2在Cu(111)面吸附态的研究

用CNDO/2半经验量化计算方法对CH₃NO₂分子在Cu(111)面四个吸附位上25种吸附态进行了优化计算,得到以CH₃NO₂分子中的-NO₂取向吸附在Cu(111)面的桥位上,且CH₃NO₂分子中的ONO面与Cu-Cu键成60°时为最稳吸附态。计算得到的这一稳定吸附态的吸附取向和吸附体系的态密度结果与我们的实验结果是一致的;从吸附态的轨道成分分析表明, 关键词：

A STUDY OF THE CHEMISORPTION OF CH3NO2 ON Cu(lll) SURFACE

The chemisorption of CH₃NO₂ on Cu(111) surface has been studied by the semiempirical quantum mechanical method (CNDO/2) of cluster models. The results indicate that the bridge site of Cu(111) is preferable for CH₃NO₂ adsorption, the orientation of CH₃NO₂ adsorption is that -NO₂ points downward to the Cu surface, and the angle between the plane ONO and Cu-Cu bond is 60o. The orientation of adsorption and the density of states calculated by CNDO/2 calculation are in agreement with the experimental results. The analyses of atomic orbital percentages show that CH₃NO₂ adsorption is the result of interaction of 2p atomic orbitals of 0 for CH₃NO₂ with 3d atomic orbitals of Cu.