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.
Job et al. (Thu,) studied this question.