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It has been a common belief that the one-dimensional structures observed by STM at low coverage of Pb on Si(100) 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(100), instead of Pb-Pb dimer chains as assumed in previous studies. Up to...
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