Ab initiostep and kink formation energies on Pb(111)

摘要: Ab-initio formation energies for (100)- and (111)-microfacet steps on Pb(111) are in satisfactory agreement with measured values, given that these values known only as well the surface energy; calculated step-energy ratio, 1.29, is within {approximately}8% of experiment. In contrast, kink-formation energies, 41 60 meV two step types, 40--50% below published experimental derived from STM images. The discrepancy results interpreting images a step-stiffness vs. kink-energy relation appropriate to (100) but not (111) surfaces. Good found when data reinterpreted, taking proper account trigonal symmetry Pb(111).