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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| Main Authors: | , |
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| Format: | article |
| Language: | EN |
| Published: |
Nature Portfolio
2017
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| Subjects: | |
| Online Access: | https://doaj.org/article/bb79a58836aa4206935a8a8cc9c8d4a0 |
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