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

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.