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

Jiao Sun^†, Wen-Cai Lu*^†^‡, Wei Zhang^†, Li-Zhen Zhao^†, Ze-Sheng Li^† and Chia-Chung Sun^†

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130021, PR China, and Department of Physics, Qingdao University, Qingdao, Shandong 266071, PR China

Inorg. Chem., 2008, 47 (7), pp 2274–2279

DOI: 10.1021/ic7011364

Publication Date (Web): February 27, 2008

†

Jilin University.

* E-mail: wencailu@jlu.edu.cn.

‡

Qingdao University.

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.