Modelisation of transition and noble metal vicinal surfaces: energetics, vibrations and stability
arXiv:cond-mat/0406637 · doi:10.1088/0953-8984/15/19/317
Abstract
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.
References in corpus (7)
- Luttinger Liquid Behavior in Carbon Nanotubes
- Superconductivity in Ropes of Single-Walled Carbon Nanotubes
- Experimental Study For The Feasibility Of A Crystalline Undulator
- Nanotube diameter optimal for channeling of high-energy particle beam
- Channeling of high energy beams in nanotubes
- On the Coulomb interaction in chiral-invariant one-dimensional electron systems
- Crossover from marginal Fermi liquid to Luttinger liquid behavior in carbon nanotubes