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First-principles calculated decomposition pathways for LiBH(4) nanoclusters
We analyze thermodynamic stability and decomposition pathways of LiBH(4) nanoclusters using grand-canonical free-energy minimization based on total energies and vibrational frequencies obtained from density-functional theory (DFT) calculations. We consider (LiBH(4))(n) nanoclusters with n = 2 to 12...
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| Publicado no: | Sci Rep |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4870692/ https://ncbi.nlm.nih.gov/pubmed/27189731 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep26056 |
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