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arXiv · 0812.1531

Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces

Wahyu Setyawan·Renee D. Diehl·Stefano Curtarolo
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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.

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Wahyu Setyawan, Renee D. Diehl, Stefano Curtarolo. 2008-12-08. Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces. https://doi.org/10.1103/physrevlett.102.055501

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