Fiche publication
Date publication
mai 2026
Journal
Acta crystallographica. Section A, Foundations and advances
Auteurs
Membres identifiés du Cancéropôle Est :
Pr GAUDRY Emilie
Tous les auteurs :
Job D, Polewczyk F, Ledieu J, Dezerald L, Gaudry E
Lien Pubmed
Résumé
Despite significant research, the surface properties of quasicrystals and their approximants are not yet fully understood. In this paper, buckminsterfullerene (C fullerene) is used as a probe to test the adsorption properties of the (010) surface of the quasicrystalline approximant AlFe. 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 C 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 AlCo(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.
Mots clés
Al13Fe4, C60, adsorption, density functional theory, quasicrystals
Référence
Acta Crystallogr A Found Adv. 2026 05 1;:
