Confinement Effects of a Noble Gas Dimer Inside a Fullerene Cage: Can It Be Used as an Acceptor in a DSSC?
A detailed density functional theory investigation of He2-encapsulated fullerene C36 and C40 has been presented here. When confinement takes place, He-He bond length shortens and a non-covalent type of interaction exists between two He atoms. Energy decomposition analysis shows that though an attrac...
Uloženo v:
| Hlavní autoři: | , , |
|---|---|
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Frontiers Media S.A.
2020-08-01
|
| Edice: | Frontiers in Chemistry |
| Témata: | |
| On-line přístup: | https://www.frontiersin.org/article/10.3389/fchem.2020.00621/full |
| Tagy: |
Žádné tagy, Buďte první, kdo vytvoří štítek k tomuto záznamu!
|