Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study

Accurate prediction of the electronic and hydrogen storage properties of linear carbon chains (C(n)) and Li-terminated linear carbon chains (Li(2)C(n)), with n carbon atoms (n = 5–10), has been very challenging for traditional electronic structure methods, due to the presence of strong static correl...

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Detalles Bibliográficos
Autores principales: Seenithurai, Sonai, Chai, Jeng-Da
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5504039/
https://www.ncbi.nlm.nih.gov/pubmed/28694445
http://dx.doi.org/10.1038/s41598-017-05202-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5504039/
https://www.ncbi.nlm.nih.gov/pubmed/28694445
http://dx.doi.org/10.1038/s41598-017-05202-6

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