Dft Study of Al Doped Cage B12hn Clusters
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2011
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Pergamon-elsevier Science Ltd
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Abstract
Density Functional Theory (DFT) with B3LYP/6-311++g** level has been performed to investigate the electronic structures of cage B12Hn for up to n <= 12 and AlB12Hn for up to n <= 13. Moreover, the computations has been extended to the charged clusters of [B12H12](q), [AlB12H12](q) and [AlB12H13](q) where (q = +/- 1 and +/- 2). Their energetics are calculated and structural analysis have been carried out. Cage form of the B-12 remains stable against to hydrogen adsorptions. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
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Keywords
Density Functional Theory, Boron, Hydrogen, Aluminum, Nano Size Clusters
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Citation
Boyukata, Mustafa; Guvenc, Ziya B. "DFT study of Al doped cage B12Hn clusters", International Journal of Hydrogen Energyi, Vol. 36, No. 14, pp. 8392-8402, (2011)
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Q1
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Q1
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12
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36
Issue
14
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8392
End Page
8402
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