The structures and stabilities of (Al 2O 3) n ( n = 1-10 and 30) clusters were studied by means of first principles calculations. The calculated results reveal that the global minima of small (Al 2O 3) n ( n = 1-5) clusters are cage structures with high symmetries, in which Al and O atoms are three- and two-coordinated, respectively, and are linked to neighbors via single bonds. Beyond (Al 2O 3) 5, we calculated both cage and cage-dimer structures for (Al 2O 3) n ( n = 6-10), and the results show that, at this size range, cage-dimer structures are more stable than cage structures. Furthermore, an onion-like motif for (Al 2O 3) 10 was studied, and it is interesting to find that, at this size, the onion structure is more favorable than cage and cage-dimer structures. For large clusters, a shell structure of Al 60O 90 is suggested. Electronic properties and calculations on hydrogen adsorption of these aluminum oxide structures are reported, and we discuss their possible use as hydrogen storage materials.
Theoretical Study on (Al2O3)n (n = 1-10 and 30) Fullerenes and H2 Adsorption Properties. Publishing Authors By Initials
