Electronic Model for Energies, Relaxations and Reconstruction Trends at Metal Surfaces
نویسندگان
چکیده
Surface energies and relaxations are calculated within the tight-binding formalism and including also repulsive interatomic interactions. At fcc and bcc metal surfaces we obtain damped oscillatory multilayer relaxations. Furthermore, we present results for the reconstruction at clean (110) and (100) surfaces of Ir, Pt and Au. CO-suppressed and H-induced reconstruction observed at some transition metal surfaces is quantitatively explained by coverage-dependent correction terms to surface energies.
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تاریخ انتشار 1985