Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT
Abstract It has been extremely difficult for conventional computational approaches to reliably predict the properties of multi-reference systems (i.e., systems possessing radical character) at the nanoscale. To resolve this, we employ thermally-assisted-occupation density functional theory (TAO-DFT)...
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| Auteurs principaux: | , |
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| Format: | article |
| Langue: | EN |
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Nature Portfolio
2018
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| Accès en ligne: | https://doaj.org/article/819a8b12bbfd489a89498d42a0086983 |
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