Publications [#261099] of Stefano Curtarolo

Papers Published
  1. Setyawan, W; Ferralis, N; Diehl, RD; Cole, MW; Curtarolo, S, Xe films on a decagonal Al-Ni-Co quasicrystalline surface, Physical Review B - Condensed Matter and Materials Physics, vol. 74 no. 12 (2006), pp. 125425 - 1 [PhysRevB.74.125425], [doi] .

    The grand canonical Monte Carlo method is employed to study the adsorption of Xe on a quasicrystalline Al-Ni-Co surface. The calculation uses a semiempirical gas-surface interaction, based on conventional combining rules and the usual Lennard-Jones Xe-Xe interaction. The resulting adsorption isotherms and calculated structures are consistent with the results of low energy electron diffraction experimental data. In this paper we focus on five features not discussed earlier: the range of the average density of the adsorbate, the order of the transition, the orientational degeneracy of the ground state, the isosteric heat of adsorption of the system, and the effect of the vertical cell dimension. © 2006 The American Physical Society.