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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
The surface structure, relaxation and c (2 × 2) adsorption state of the Cu (0 0 1) surface of noble metal were studied by means of the projection subadjusting Gabor and CP molecular dynamics. The results show that in this adsorption structure , The perpendicular distance between the O atom and the substrate Cu atom is about 0 0 6 9nm, the Cu-O bond length is 0 194nm, and the work function is about 5 2 9eV; the O atom is adsorbed to form the metal band structure, , A localized surface state appeared at about 67eV below Fermi energy.The scanning tunneling microscope image of the surface was calculated using the Tersoff-Hamann pathway and the relationship with the experimental results was discussed