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

Adsorption mechanism and spectroscopic analysis

The study employed the B3LYP method to determine the relaxed geometries of Si₁₂C₁₂ with T_h symmetry and OCN⁻ with C ∞ v symmetry. The Si₁₂C₁₂ adsorbent comprises eight hexagonal and six…