Theoretical investigation of the Au/Si(1 1 1)-(5 × 2) surface structure |
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Authors: | Myung-Ho Kang Ji Young Lee |
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Institution: | Department of Physics, Pohang University of Science and Technology, Hyoja-dong, Pohang 790-784, South Korea |
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Abstract: | The atomic structure of the Au/Si(1 1 1)-(5 × 2) surface has been studied by density-functional theory calculations. Two structure models, proposed experimentally by Marks et al. and Hasegawa et al., have been examined on an equal ground. In our total-energy calculations, both models are found to be locally stable and energetically comparable. In our electronic-structure analyses, however, both models fail to reproduce the key features of angle-resolved photoemission spectra and scanning-tunneling-microscopy images, indicating that the considered models need to be modified. Suggestions for the modification are given based on the present calculations. |
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Keywords: | Density functional calculations Surface structure morphology roughness and topography Metal-semiconductor interfaces Gold Silicon |
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