A DFT study on Sumanene, Corannulene and Nanosheet as the Anodes in Li−Ion Batteries
Herein, we studied interactions between the Li neutral atom and Li+ ion and three types of nanoparticles including sumanene (Sum), corannulene (Cor), and nanosheet to obtain the cell voltage (V) for Li−ion batteries (LIBs). Total energies, geometry optimizations, Frontier Molecular Orbital (FMO), an...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR
2020-12-01
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| Series: | Iranian Journal of Chemistry & Chemical Engineering |
| Subjects: | |
| Online Access: | http://www.ijcce.ac.ir/article_43520_e73c9c9882cb6c23ef0514094a789be0.pdf |