Physics – Condensed Matter – Materials Science
Scientific paper
2008-12-08
Physics
Condensed Matter
Materials Science
5 pages, 5 figure, 1 EPAPS-material.pdf
Scientific paper
10.1103/PhysRevLett.102.055501
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.
Curtarolo Stefano
Diehl Renee D.
Setyawan Wahyu
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