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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Ab Initio Periodic Hartree-Fock Calculations for Interpretation of The Scanning Tunneling Microscope (STM) Images of Graphite
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Ab Initio Periodic Hartree-Fock Calculations for Interpretation of The Scanning Tunneling Microscope (STM) Images of Graphite

机译：从头开始进行周期性Hartree-Fock计算以解释石墨的扫描隧道显微镜（STM）图像

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摘要

By using the CRYSTAL95 program, ab initio periodic Hartree-Fock (PHF) calculations with the full potential and 6-21G~* basis set are applied to interpretation of scanning tunneling microscope (STM) images on hexagonal graphite. Our results show asymmetry similar to the experimental and previous pseudopotential calculations. The dominant feature is the deep hollow in the middle of the carbon hexagon. The three carbon atoms that do not have a neighbor in the second layer appear as small hills, the other three with neighbors in the second layer simply appear as saddle points. Our calculation has been successfully used to reproduce experimental features such as the effect of increasing the magnitude of the bias voltage and the effect of increasing the tip-to-surface separation.
机译：通过使用CRYSTAL95程序，从头开始进行周期性的Hartree-Fock（PHF）计算（具有全部电势和6-21G〜*基集），以解释六方石墨上的扫描隧道显微镜（STM）图像。我们的结果表明不对称性与实验和先前的伪电势计算相似。主要特征是碳六边形中间的深空洞。第二层中没有邻居的三个碳原子显示为小山丘，第二层中没有邻居的其他三个碳原子仅作为鞍点出现。我们的计算已成功地用于重现实验特征，例如增加偏置电压幅度的效果和增加尖端到表面间距的效果。

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