【摘要】 用投影子缀加波和CP分子动力学方法研究了贵金属Cu(0 0 1)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 0 6 9nm ,Cu—O键长为0 194nm ,功函数约为 5 2 9eV ;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 7eV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更多还原

【Abstract】 In this article we have studied the surface structure, relaxation, and oxygen absorbed c(2×2) Cu(001) surface by using ab initio projector augmented wave and Car_Parinello method. It is 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 absorption of oxygen produces a hybridized band and yields the well localized surface states at 6.7 eV below E F. The calculated work function for this absorbed surface is 5.29 eV. We also calculate the scanning tunneling microscope images in the Tersoff_Hamann approach and make comparison with available experimental observations.更多还原