Theoretical study on (Al2O3)n (n = 1-10 and 30) fullerenes and H2 adsorption properties.
The structures and stabilities of (Al2O3)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 (Al2O3)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 (Al2O3)5, we calculated both cage and cage-dimer structures for (Al2O3)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 (Al2O3)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 Al60O90 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.
Sun
Jiao
J
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130021, PR China.
Lu
Wen-Cai
WC
Zhang
Wei
W
Zhao
Li-Zhen
LZ
Li
Ze-Sheng
ZS
Sun
Chia-Chung
CC