Publications Details
1st-Principles Step- and Kink-Formation Energies on Cu(111)
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.