Theoretical Study on (Al2O3)n (n = 1-10 and 30) Fullerenes and H2 Adsorption Properties.

The structures and stabilities of (Al2O3)~ (n = 1-10 and 30) clusters were studied by means of first principles calculations. The calculated results reveal that the global minima of small (Al2O3)~ (n = 1-5) clusters are cage structures with high symmetries, in which Al and 0 atoms are three- and two-coordinated, respectively, and are linked to neighbors via single bonds. Beyond (A1203)5, we calculated both cage and cage-dimer structures for (Al2O3)~ (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 (A1203)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 Al600~ 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. [ABSTRACT FROM AUTHOR]