Xe films on a decagonal Al-Ni-Co quasicrystal surface

TL;DR

This study uses grand canonical Monte Carlo simulations to analyze xenon adsorption on a quasicrystalline Al-Ni-Co surface, providing insights into structural and thermodynamic properties consistent with experimental data.

Contribution

It introduces a detailed simulation approach for Xe adsorption on quasicrystals, focusing on features not previously discussed, such as transition order and orientational degeneracy.

Findings

Adsorption isotherms match experimental LEED data.

Identified the nature of the adsorption transition.

Analyzed the effects of vertical cell dimension on adsorption.

Abstract

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 LEED experimental data. In this paper we focus on five features not discussed earlier (Phys. Rev. Lett. 95, 136104 (2005)): 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.