Investigating the electronic structure and adsorption of OCN− and CN− on Si12C12 Fullerene-like cages using DFT and MD simulations
Abstract The adsorption behavior of the toxic molecules OCN− and CN− onto Si12C12 fullerene-like cages was performed using density functional theory (DFT) calculations with the B3LYP and PBE functionals and a 6-311 + G** basis set, in both vacuum and aqueous phases (PCM model). Strong adsorption of...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-08-01
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| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-025-11683-7 |
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