DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes
Fullerenes have received attentions due to their versatile properties. Molecular structures and electronic properties namely binding energy, band gap, electrophilicity index and molecular topological analysis were studied for undoped and silicon doped C20 fullerenes and favipiravir in order to searc...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
De Gruyter
2019-10-01
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| Series: | Main Group Metal Chemistry |
| Subjects: | |
| Online Access: | https://doi.org/10.1515/mgmc-2019-0016 |