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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Detalles Bibliográficos
Autores principales: Huang, Zhi-Quan, Chen, Wei-Chih, Chuang, Feng-Chuan, Majzoub, Eric H., Ozoliņš, Vidvuds
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4870692/
https://www.ncbi.nlm.nih.gov/pubmed/27189731
http://dx.doi.org/10.1038/srep26056

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4870692/
https://www.ncbi.nlm.nih.gov/pubmed/27189731
http://dx.doi.org/10.1038/srep26056

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