Structures and Stabilities of Small, Ligated AlnLn0/2- and AlnLn+2 Clusters (L = H, Cl) - A Theoretical Study

Rémi Marchal (1) , Gabriele Manca (1) , Samia Kahlal (1) , Philippe Carbonnière (2) , Claude Pouchan (2) , Jean-François Halet (1) , Jean-Yves Saillard (1)

1 ISCR - Institut des Sciences Chimiques de Rennes
2 IPREM - Institut pluridisciplinaire de recherche sur l'environnement et les matériaux

AlnLn0/2- (n = 4-7, 12), AlnLn+2 (n = 4-7), and Al4L8 clusters were investigated by using the global-search-algorithm-for-minima approach and DFT calculations at the BP86/LANL2DZ level of theory. These investigations indicate that most of the computed species are viable and diamagnetic, although there is no clear general relationship between their shapes and their electron counts. Al4H8 and Al4Cl8 appear to be the most stable compounds in the investigated series.

Mots clés: Cluster compounds; Aluminum; Structure elucidation; Density functional calculations; Isoelectronic analogues

Domaines: Chimie théorique et/ou physique

Rémi Marchal, Gabriele Manca, Samia Kahlal, Philippe Carbonnière, Claude Pouchan, et al.. Structures and Stabilities of Small, Ligated AlnLn0/2- and AlnLn+2 Clusters (L = H, Cl) - A Theoretical Study. European Journal of Inorganic Chemistry, 2012, 2012 (30), pp.4856-4866. ⟨10.1002/ejic.201200415⟩. ⟨hal-00753678⟩