Diffusion of Pb adatom and ad-dimer on Si(1 0 0) from ab initio studies |
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Authors: | T-L Chan YY Ye CZ Wang KM Ho |
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Institution: | Ames Laboratory-U.S. DOE. and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA |
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Abstract: | The diffusion pathways of Pb adatoms and ad-dimers on Si(1 0 0) are investigated by first-principles calculations. Pb adatoms are found to diffuse on top of the Si(1 0 0) dimer row with an energy barrier of 0.31 eV. However, Pb dimers are energetically more stable. Pb dimers on top of the dimer row have a high energy barrier (0.95 eV) to rotate from the lowest energy configuration to the orientation parallel to the underlying Si(1 0 0) dimer row. Once the ad-dimer is oriented parallel to Si(1 0 0) dimer row, they can diffuse along the dimer row with an energy barrier of only 0.32 eV. |
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Keywords: | Density functional calculations Surface diffusion Silicon Lead Low index single crystal surfaces |
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