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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 He(2)-encapsulated fullerene C(36) and C(40) 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...
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| Gepubliceerd in: | Front Chem |
|---|---|
| Hoofdauteurs: | , , |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
Frontiers Media S.A.
2020
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| Onderwerpen: | |
| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7424018/ https://ncbi.nlm.nih.gov/pubmed/32850644 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2020.00621 |
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