| 单分子吸附在Cu(100)表面上的振动谱及其STM图像模拟 |
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| 引用本文： | 李群祥,袁岚峰,杨金龙,侯建国,朱清时.单分子吸附在Cu(100)表面上的振动谱及其STM图像模拟[J].电子显微学报,2001,20(5):549-554. |
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| 作者姓名： | 李群祥 袁岚峰 杨金龙 侯建国 朱清时 |
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| 作者单位： | 中国科学技术大学 |
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| 基金项目： | 国家自然科学基金(No.:10 0 740 5 8)，杰出青年基金 (No .:2 0 0 2 5 30 9)资助项目，王宽诚博士后奖励基金~~ |
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| 摘 要： | 本文利用第一性原理方法对乙炔（C2H2），苯（C6H6）和吡啶（C5H5N）及其离解物（CCH，C6H4和C5H4N等）吸附在Cu(100）表面时C－H伸缩振动频率进行了理论计算，同时还计算了H被D替代时的C－D伸缩振动频率，理论计算结果与STM－IETS给出的测量值相当吻合，基于Tersoff-Hamann理论模型，本文还模拟出这些小分子吸附在Cu(100)表面的STM图像，与实验图像的主要特征吻合。
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| 关 键 词： | 单分子 STM图像模拟 振动谱 第一性原理 表面吸附 振动频率 |
| 文章编号： | 1000-6281(2001)05-0549-06 |
Theoretical study on the stretching frequencies of small molecules adsorbed on Cu(100) surface and its simulated STM images |
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| LI Qun xiang,YUAN Lan feng,YANG Jin long,HOU Jian guo,ZHU Qing shi.Theoretical study on the stretching frequencies of small molecules adsorbed on Cu(100) surface and its simulated STM images[J].Journal of Chinese Electron Microscopy Society,2001,20(5):549-554. |
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| Authors: | LI Qun xiang YUAN Lan feng YANG Jin long HOU Jian guo ZHU Qing shi |
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| Abstract: | The C H stretching frequencies of acetylene, pyridine, benzene and its dissociation products adsorbed on Cu(100) surface as well as the C D stretching frequencies were calculated using the first principles method. The theoretical calculated values agree very well with the observed STM IETS values. At the same time, the simulated STM images for these small molecules based on Tersoff Hamann theory produce the main features of the observed images. |
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| Keywords: | single molecule vibration frequencies inelastic electron tunneling spectroscopy simulated STM images |
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