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Theoretical consideration on dimer vacancy images in the STM observations of Si(001) surfaces in terms of the adsorption of O2 molecules |
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| Affiliation: | 1. Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom;2. Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom;1. Institute of Automation and Control Processes FEB RAS, 5 Radio street, Vladivostok 690041, Russia;2. School of Natural Sciences, Far Eastern Federal University, 690950 Vladivostok, Russia;3. Department of Electronics, Vladivostok State University of Economics and Service, 690600 Vladivostok, Russia |
| Abstract: | Geometric and electronic structures of dimers on the Si(001)-2 × 1 reconstructed surfaces before and after O2 adsorption have been investigated with an ab initio molecular orbital (MO) calculation at the Hartree-Fock level. The theoretically predicted electron tunneling current in the dimer before and after O2 adsorption has strongly suggested that the O2-adsorbed dimer on clean Si(001) surfaces is observed as dark in the scanning tunneling microscope (STM) images. The dark spot images which have so far been recognized to be a dimer vacancy type defect could be due to the O2 adsorption in parallel to a Si dimer. |
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