c(2×2)O吸附Cu(001)表面结构、电子态与STM图像的研究

用投影子缀加波和CP分子动力学方法研究了贵金属Cu(001)面的表面结构、弛豫以及O原子的c(2×2)吸附状态. 研究结果得出在这种吸附结构中，O原子与衬底Cu原子之间的垂 直距离约为0069nm，Cu—O键长为0.194nm，功函数约为5.29 eV；吸附O原子形成金属性能带结构，由于Cu—O的杂化作用,在费米能以下约6.7 eV处出现了局域的表面态.用Tersoff-Hamann途径计算了该表面的扫描隧道显微镜图像，并讨论了与实验结果之 间的关系. 关键词：Cu(001)-c(2×2)/O电子态STM图像

Theoretical study on the atomic structure, electronic states,and STM image of c(2×2) Cu(001)/O surface

Abstract In this article we have studied the surface structure, rel axation, and oxygen absorbed c(2×2) Cu(001) surface by using ab initio projector augmented wave and Car-Parinello method. It i s concluded that the bond length between oxygen and surface Cu atom is 0.194nm which yields a perpendicular distance of 0.069nm from O to Cu(S). The absor ption of oxygen produces a hybridized band and yields the well localized surface states a t 6.7 eV below E＿F. The calculated work function for this absorbed sur face is 5.29 eV. We also calculate the scanning tunneling microscope images in the Tersoff-Hamann approach and make comparison with available experimental observ ations.