Theoretical insight for the metal insertion pathway of endohedral alkali metal fullerenes
We have investigated the mechanism of alkali metal incorporation into C60 fullerene by density functional theory (DFT) at the UB3LYP/6-31G* level of theory. Calculations were performed to study the insertion pathways of Li+, Na+, and K+ through six- or five-membered rings of fullerene, and the compu...
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| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
2013
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/98663 http://hdl.handle.net/10220/17448 |
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| Institution: | Nanyang Technological University |
| Language: | English |