Simulations of adsorption of hydrocarbons on decagonal AlNiCo quasicrystal surfaces

Classical many-body interatomic potentials for hydrocarbon adsorptions on Al-Ni-Co systems are developed by using the Embedded-Atom Method. The potentials are fit to ab-initio energies of Al-Ni-Co ternary phases and hydrocarbons adsorbed on decagonal surface of Al-Ni-Co (d-AlNiCo) approximants. First principle data show that no dissociation occurs for all systems in the training set, indicating no chemisorptions. We extend the study and use the potentials to simulate adsorption of simple hydrocarbons on d-Al$_{73}$Ni$_{10}$Co$_{13}$ quasicrystal surfaces using Grand Canonical Monte Carlo method. Research sponsored by ACS and NSF.