Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT

It has been extremely difficult for conventional computational approaches to reliably predict the properties of multi-reference systems (i.e., systems possessing radical character) at the nanoscale. To resolve this, we employ thermally-assisted-occupation density functional theory (TAO-DFT) to predi...

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Detalles Bibliográficos
Autores principales: Seenithurai, Sonai, Chai, Jeng-Da
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6131515/
https://www.ncbi.nlm.nih.gov/pubmed/30202018
http://dx.doi.org/10.1038/s41598-018-31947-9

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6131515/
https://www.ncbi.nlm.nih.gov/pubmed/30202018
http://dx.doi.org/10.1038/s41598-018-31947-9

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