Mixed PbSi dimer chains on Si(1 0 0): a first-principles study |
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Authors: | Tzu-Liang Chan Cai-Zhuang Wang Zhong-Yi LuK.-M. Ho |
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Affiliation: | Ames Laboratory--USDOE and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA |
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Abstract: | It has been a common belief that the one-dimensional structures observed by STM at low coverage of Pb on Si(1 0 0) are buckled Pb-Pb dimer chains. However, using first-principles density functional calculations, we found that it is energetically favorable for Pb adatoms to intermix with Si atoms to form mixed dimer chains on Si(1 0 0), instead of Pb-Pb dimer chains as assumed in previous studies. Up to a Pb coverage of 0.125 ML, mixed PbSi dimer chain is 0.19 eV per Pb atom lower in energy than Pb dimer chain. |
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Keywords: | Density functional calculations Scanning tunneling microscopy Surface structure, morphology, roughness, and topography Surface energy Self-assembly Silicon Lead Low index single crystal surfaces |
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