Ab initio step and kink formation energies on Pb(111)
Ab initio formation energies for (100)- and (111)-microfacet steps on Pb(111) are in satisfactory agreement with measured values, given that these values are known only as well as the Pb(111) surface energy; the calculated step energy ratio, 1.22, is within {approx}3% of experiment. In contrast, calculated kink formation energies, 41 and 60 meV for the two step types, are 40--50% below published experimental values derived from scanning tunneling microscope images. The discrepancy results from interpreting the images with a stepstiffness versus kink energy relation appropriate to (100) but not (111) surfaces. Good agreement is found when the step-stiffness data are reinterpreted, taking proper account of the trigonal symmetry of Pb(111).
- Sponsoring Organization:
- (US)
- OSTI ID:
- 40205683
- Journal Information:
- Physical Review B, Journal Name: Physical Review B Journal Issue: 24 Vol. 62; ISSN 0163-1829
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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