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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2017
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| 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 |