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Abstract: The structural and electronic properties of Si335-Au surface decorated withPb atoms are studied by means of density-functional theory. The resultingstructural model features Pb atoms bonded to neighboring Si and Au surfaceatoms, forming monoatomic chain located 0.2 nm above the surface. The presenceof Pb chain leads to a strong rebonding of Si atoms at the step edge. The factthat Pb atoms occupy positions in the middle of terrace is consistent with STMdata, and also confirmed by simulated STM images. The calculated band structureclearly shows one-dimensional metallic character. The calculated electronicbands remain in very good agreement with photoemission data.



Autor: Mariusz Krawiec

Fuente: https://arxiv.org/







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