Adsorption of C₆₀ on Al₁₃Fe₄(010): a theoretical study

Despite significant research, the surface properties of quasicrystals and their approximants are not yet fully understood. In this paper, buckminsterfullerene (C₆₀ fullerene) is used as a probe to test the adsorption properties of the (010) surface of the quasicrystalline approximant Al₁₃Fe₄. Using first-principles calculations, we systematically explore 17 distinct adsorption sites and identify several energetically favorable configurations. Our analysis reveals that the symmetry matching between the C₆₀ molecule and the surface is a key parameter governing the interaction strength. Furthermore, surface aluminium atoms are shown to play a crucial role in stabilizing the adsorption. A comparative study with the Al₁₃Co₄(100) surface highlights similarities in the overall interaction trends, yet distinct differences arise due to variations in surface substructure. These findings underline the importance of both atomic composition and local geometric symmetry in molecule-intermetallic surface interactions.