Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study

Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3–8) has been very challenging for conventional electronic structure methods. To...

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Detalles Bibliográficos
Autores principales: Seenithurai, Sonai, Chai, Jeng-Da
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5016802/
https://www.ncbi.nlm.nih.gov/pubmed/27609626
http://dx.doi.org/10.1038/srep33081

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5016802/
https://www.ncbi.nlm.nih.gov/pubmed/27609626
http://dx.doi.org/10.1038/srep33081

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