| c(2×2)O吸附Cu(001)表面结构、电子态与STM图像的研究 |
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| 引用本文： | 陶向明,谭明秋,徐小军,蔡建秋,陈文斌,赵新新.c(2×2)O吸附Cu(001)表面结构、电子态与STM图像的研究[J].物理学报,2004,53(11):3858-3862. |
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| 作者姓名： | 陶向明 谭明秋 徐小军 蔡建秋 陈文斌 赵新新 |
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| 作者单位： | 浙江大学物理系，杭州 310027 |
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| 基金项目： | 国家自然科学基金(批准号：10204018)资助的课题. |
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| 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(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0069nm，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
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| 关 键 词： | Cu(001)-c(2×2)/O 电子态 STM图像 |
| 收稿时间： | 2003-06-30 |
| 修稿时间： | 2003年6月30日 |
Theoretical study on the atomic structure, electronic states,and STM image of c(2×2) Cu(001)/O surface |
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| Tao Xiang-Ming,Tan Ming-Qiu,Xu Xiao-Jun,Cai Jian-Qiu,Chen Wen-Bin and Zhao Xin-Xin.Theoretical study on the atomic structure, electronic states,and STM image of c(2×2) Cu(001)/O surface[J].Acta Physica Sinica,2004,53(11):3858-3862. |
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| Authors: | Tao Xiang-Ming Tan Ming-Qiu Xu Xiao-Jun Cai Jian-Qiu Chen Wen-Bin and Zhao Xin-Xin |
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| Abstract: | 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. |
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| Keywords: | Cu(001)-c(2×2)/O electronic states STM image |
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