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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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Detalhes bibliográficos
Publicado no:Front Chem
Main Authors: Paul, Debolina, Dua, Harkishan, Sarkar, Utpal
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2020
Assuntos:
Acesso em linha: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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