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A DFT study of dodecahedral beryllium silicide cage clusters

✍ Scribed by Silvina Fioressi; Daniel E. Bacelo; R.C. Binning Jr.


Book ID
113555655
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
554 KB
Volume
537
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES


DFT study of Al doped cage B12Hn cluster
✍ 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