Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces

TL;DR

This study uses computer simulations to explore how hydrocarbons like methane, propane, and benzene adsorb and form structures on quasicrystalline surfaces, revealing topological transitions influenced by molecular size.

Contribution

First simulation study of hydrocarbon adsorption on quasicrystalline surfaces using novel potentials and Monte Carlo methods, revealing topological transition behaviors.

Findings

Benzene exhibits a 5- to 6-fold topological transition.

Methane does not show this topological transition.

Adsorption structures evolve from submonolayer to condensation.

Abstract

Lubricants can affect quasicrystalline coatings surfaces by modifying commensurability of the interfaces. We report results of the first computer simulation studies of physically adsorbed hydrocarbons on a quasicrystalline surface: methane, propane, and benzene on decagonal Al-Ni-Co. The grand canonical Monte Carlo method is employed, using novel Embedded Atom Method potentials generated from it ab initio calculations, and standard hydrocarbon interactions. The resulting adsorption isotherms and calculated structures show the films' evolution from submonolayer to condensation. We discover the presence and absence of the 5- to 6-fold topological transition, for benzene and methane, respectively, in agreement with a previsouly formulated phenomenological rule based on adsorbate-substrate size mismatch.