Abstract
The current image and the tunnel conductance in the scanning tunneling microscopy/spectroscopy (STM/STS) of graphite are simulated by the first-principles local density functional calculation of the electronic states. As models of the tip, W 10[111], W 14[110], W 13[110] and Pt 10[111] clusters are used. For the tips with a single apex atom, normal STM images are obtained. However, abnormal images are generated by the removal of the apex atom. STS spectra are changed in a systematic way by the apex angle of the tip. The negative differential resistance observed in the STS of the Si(111) 3 × 3 -B/defect surface is reproduced by the theoretical simulation with the cluster models of the tip.
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