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Initial Processes of Sulfur Adsorption on Si(100) Surface |
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| Authors: | MA Li WANG Jian-Guang WANG Guang-Hou |
| Institution: | National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China |
| Abstract: | The adsorption of one monolayer S atoms on ideal Si(100) surface is studied by using the self-consistent tight binding linear muffin-tin orbital method. Energies of adsorption systems of S atoms on different sites are calculated.It is found that the adsorbed S atoms are more favorable on B1 site (bridge site) with a distance 0.131 nm above the Si surface. The S, Si mixed layer might exist at S/Si(100) interface. The layer projected density of states are calculated and compared with that of the clean surface. The charge transfers are also investigated. |
| Keywords: | sulfur silicon chemisorption supercell interaction |
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