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DFT study of hydrogen adsorption on Al 13 clusters

✍ Scribed by Yarovsky, Irene; Goldberg, Alexander

Book ID
120836190
Publisher
Taylor and Francis Group
Year
2005
Tongue
English
Weight
232 KB
Volume
31
Category
Article
ISSN
0892-7022

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DFT study of Al doped cage B12Hn cluster
DFT study of Al doped cage B12Hn clusters
✍ Mustafa BΓΆyΓΌkata; Ziya B. GΓΌvenΓ§ πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier Science 🌐 English βš– 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