Modelisation of transition and noble metal vicinal surfaces: energetics, vibrations and stability

Details Modelisation of transition and noble metal vicinal surfaces: energetics, vibrations and stability Modelisation of transition and noble metal vicinal surfaces: energetics, vibrations and stability

2004-06-25

arxiv.org/abs/cond-mat/0406637v1

Journal of Physics: Condensed Matter 15 (2003) S3171

Physics

Condensed Matter

Materials Science

Scientific paper

10.1088/0953-8984/15/19/317

The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the tight-binding approximation using a {\it s, p} and {\it d} valence orbital basis set. Then, the surface phonon spectra of copper are investigated in the harmonic approximation with the help of a semi-empirical inter-atomic potential. This allows to derive the contribution of phonons at finite temperatures to the step free energy and to the interactions between steps. The last part is devoted to the stability of vicinal surfaces relative to faceting with special attention to the domain of orientations (100)-(111). Semi-empirical potentials are shown to be not realistic enough to give a reliable answer to this problem. The results derived from electronic structure calculations predict a variety of behaviors and, in particular, a possible faceting into two other vicinal orientations. Finally, temperature effects are discussed. Comparisons are made with other theoretical works and available experiments.

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