1st-Principles Step- and Kink-Formation Energies on Cu(111)
- Sandia National Laboratories
In rough agreement with experimental values derived from Cu island shapes vs. temperature, ab-initio calculations yield formation energies of 0.27 and 0.26 eV/ step-edge-atom for (100)- and (111)-micro facet steps on Cu(lll), and 0.09 and 0.12 eV per kink in those steps. Comparison to 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 -7% of the metal's cohesive energy.
- Research Organization:
- Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 7065
- Report Number(s):
- SAND99-1327J; ON: DE00007065
- Journal Information:
- Physical Reivew B, Journal Name: Physical Reivew B
- Country of Publication:
- United States
- Language:
- English
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