First-principles step- and kink-formation energies on Cu(111)
Journal Article
·
· Physical Review, B: Condensed Matter
- Sandia National Laboratories, Albuquerque, New Mexico 87185-1413 (United States)
In rough agreement with experimental values derived from Cu-island shapes vs temperature, {ital ab initio} calculations yield formation energies of 0.27 and 0.26 eV/step-edge atom for (100)- and (111)-microfacet steps on Cu(111), and 0.09 and 0.12 eV per kink in those steps. Comparison to {ital ab initio} results for Al and Pt shows that as a rule, the average formation energy of straight steps on a close-packed metal surface equals {approximately}7{percent} of the metal{close_quote}s cohesive energy. {copyright} {ital 1999} {ital The American Physical Society}
- OSTI ID:
- 686892
- Journal Information:
- Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 15 Vol. 60; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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