First-principles step- and kink-formation energies on Cu(111)

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Abstract
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)-microfacet steps on Cu(111), 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.