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

Peter J. Feibelman | Zendy

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

Author(s) -

Peter J. Feibelman

Publication year - 1999

Publication title -

physical review. b, condensed matter

Language(s) - English

Resource type - Journals

eISSN - 1095-3795

pISSN - 0163-1829

DOI - 10.1103/physrevb.60.11118

Subject(s) - ab initio , ab initio quantum chemistry methods , atom (system on chip) , metal , yield (engineering) , materials science , atomic physics , energy (signal processing) , molecular physics , physics , molecule , quantum mechanics , computer science , metallurgy , embedded system

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

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