SURFACE SCIENCE LEITERS CALCULATION OF THE STRUCTURAL ENERGY OF THE UNRECONSTRUCTED AND (1 x 2) RECONSTRUCTED Pt(ll0) SURFACE
نویسنده
چکیده
Describing the binding energy of both d and s valence electrons within the LCAO formalism, and by including repulsive Born-Mayer type interactions, we study the structural stability of the reconstructed and unreconstructed Pt(ll0) surfaces. Our main result is that amongst the various models for the (1 x2) reconstruction the “Bonzel-Ferrer” model is unfavoured, while the “missing-row” model seems to be energetically degenerate with the unreconstructed surface. Our calculation predicts also a small surface concentration, which, however, has only a minor effect on the total energy of the system.
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