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Theoretical study on (Al2O3)n (n = 1-10 and 30) fullerenes and H2 adsorption properties
Authors:Sun Jiao  Lu Wen-Cai  Zhang Wei  Zhao Li-Zhen  Li Ze-Sheng  Sun Chia-Chung
Institution:State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130021, PR China.
Abstract: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.
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