| Autor: |
Yi-Fan Yang, Lorenz S. Cederbaum |
| Jazyk: |
angličtina |
| Rok vydání: |
2022 |
| Předmět: |
|
| Zdroj: |
Frontiers in Chemistry, Vol 10 (2022) |
| Druh dokumentu: |
article |
| ISSN: |
2296-2646 |
| DOI: |
10.3389/fchem.2022.813563 |
| Popis: |
The endocircular Li@C16 is a promising system as it can form both a charge-separated donor-acceptor complex and a non-charge-separated van der waals complex. By employing the state-of-the-art equation-of-motion coupled-cluster method, our study shows that the carbon ring of this system possesses high flexibility and may undertake large distortions. Due to the intricate interaction between the guest Li+ cation and the negatively charged ring, this system can form several isomers possessing different ground states. The interesting electronic structure properties indicate its applicability as a catalyst candidate in the future. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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