Source:http://linkedlifedata.com/resource/pubmed/id/18311886
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
7
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| pubmed:dateCreated |
2008-4-1
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| pubmed:abstractText |
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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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Apr
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| pubmed:issn |
0020-1669
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:day |
7
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| pubmed:volume |
47
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
2274-9
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| pubmed:year |
2008
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| pubmed:articleTitle |
Theoretical study on (Al2O3)n (n = 1-10 and 30) fullerenes and H2 adsorption properties.
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| pubmed:affiliation |
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130021, PR China.
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| pubmed:publicationType |
Journal Article
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