DFT study of Al doped cage B12Hn cluster
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Mustafa BΓΆyΓΌkata; Ziya B. GΓΌvenΓ§
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Article
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2011
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Elsevier Science
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English
β 1022 KB
Density Functional Theory (DFT) with B3LYP/6-311ΓΎΓΎg\*\* level has been performed to investigate the electronic structures of cage B 12 H n for up to n 12 and AlB 12 H n for up to n 13. Moreover, the computations has been extended to the charged clusters of [B 12 H 12 ] q , [AlB 12 H 12 ] q and [AlB