Bonding network and stability of clusters: the case study of Al13TM4 pseudo-tenfold surfaces

Philippe Scheid (1, 2) , Corentin Chatelier (1, 3) , Julian Ledieu (1) , Vincent Fournée (1) , Emilie Gaudry (1)

1 IJL - Institut Jean Lamour
2 ENSMN - Ecole Nationale Supérieure des Mines de Nancy
3 SSOLEIL - Synchrotron SOLEIL

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 Al 13 TM 4 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 Al 13 Co 4 (100) and Al 13 Fe 4 (010) surfaces.

Domaines: Matériaux; Chimie inorganique; Chimie théorique et/ou physique

Philippe Scheid, Corentin Chatelier, Julian Ledieu, Vincent Fournée, Emilie Gaudry. Bonding network and stability of clusters: the case study of Al13TM4 pseudo-tenfold surfaces. Acta Crystallographica Section A : Foundations and Advances [2014-..], 2019, 75 (2), pp.314-324. ⟨10.1107/S2053273319000202⟩. ⟨hal-02085906⟩