Bonding network and stability of clusters: the case study of AlTM pseudo-tenfold surfaces.
Fiche publication
Date publication
mars 2019
Journal
Acta crystallographica. Section A, Foundations and advances
Auteurs
Membres identifiés du Cancéropôle Est :
Pr GAUDRY Emilie
Tous les auteurs :
Scheid P, Chatelier C, Ledieu J, Fournée V, Gaudry É
Lien Pubmed
Résumé
Clusters, i.e. polyhedral geometric entities, are widely used to describe the structure of complex intermetallic compounds. However, little is generally known about their physical significance. The atomic and electronic structures of the AlTM complex intermetallic compounds (TM = Fe, Co, Ru, Rh) have been investigated using a wide range of ab initio tools in order to examine the influence of the chemical composition on the pertinence of the bulk structure description based on 3D clusters. In addition, since surface studies were found to be a relevant approach to address the question of cluster stability in complex phases, the interplay of the cluster substructure with the 2D surface is addressed in the case of the AlCo(100) and AlFe(010) surfaces.
Mots clés
bonding, complex intermetallic compounds, density functional theory, surfaces
Référence
Acta Crystallogr A Found Adv. 2019 Mar 1;75(Pt 2):314-324