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DFT study of Al doped cage B12Hn clusters

✍ Scribed by Mustafa Böyükata; Ziya B. Güvenç

Book ID
103833241
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
1022 KB
Volume
36
Category
Article
ISSN
0360-3199

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✦ Synopsis

Density Functional Theory (DFT) with B3LYP/6-311þþg** 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 12 H 13 ] q where (q ¼ AE1 and AE2). Their energetics are calculated and structural analysis have been carried out. Cage form of the B 12 remains stable against to hydrogen adsorptions.

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## Abstract Inspired by the concept of superatom via substitutionally doping an Al~13~ magic cluster, we investigated the H~2~ molecule dissociation on the doped icosahedral Al~12~X (X = B, Al, C, Si, P, Mg, and Ca) clusters by means of density functional theory. The computed reaction energies and