Investigating the electronic structure and adsorption of OCN− and CN− on Si12C12 Fullerene-like cages using DFT and MD simulations

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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Bibliographic Details
Main Authors: Abdulrahman Sumayli, Saad M. Alshahrani
Format: Article
Language:English
Published: Nature Portfolio 2025-08-01
Series:Scientific Reports
Subjects:
Si12C12
OCN−/CN−
Adsorption
Electronic and optical properties
Infrared spectrum
DFT
Online Access:https://doi.org/10.1038/s41598-025-11683-7
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https://doi.org/10.1038/s41598-025-11683-7

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