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...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2017-07-01
|
| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-017-05202-6 |