Dft Study of Al Doped Cage B12hn Clusters
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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.
Description
Keywords
Density Functional Theory, Boron, Hydrogen, Aluminum, Nano Size Clusters
Fields of Science
02 engineering and technology, 0210 nano-technology, 01 natural sciences, 0104 chemical sciences
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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OpenCitations Citation Count
12
Volume
36
Issue
14
Start Page
8392
End Page
8402
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