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

Abstract Accurate prediction of the electronic and hydrogen storage properties of linear carbon chains (C n ) and Li-terminated linear carbon chains (Li2C n ), with n carbon atoms (n = 5–10), has been very challenging for traditional electronic structure methods, due to the presence of strong static...

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Autores principales: Sonai Seenithurai, Jeng-Da Chai
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2017
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Acceso en línea:https://doaj.org/article/bb79a58836aa4206935a8a8cc9c8d4a0
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