Adsorption of sarin and chlorosarin onto the Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters: DFT and TDDFT calculations

Abstract

This study provides details of the electronic and optical structures and binding energies of sarin (SF) and chlorosarin (SC) with Al-N and Al-P surfaces of Al 12 N 12 and Al 12 P 12 nanoclusters in the gas phase. The adsorption mechanism of SF and SC on these nanoclusters containing the Al 3+ central cation was studied. Optimized geometries and thermodynamic parameters of SF and SC adsorption complexes were calculated. SF and SC are chemisorbed on these nanoclusters because of the formation of P OÁÁÁAl bonds. The chemical bond is formed between an oxygen atom of SF and SC and an aluminum atom of fullerene-likes (chemisorption). However, the binding energies of the complexes with the Al 12 N 12 nanocluster are larger than these values for the Al 12 P 12 nanocluster. The interaction enthalpy and Gibbs free energy of all studied systems were found to be negative. We can conclude that SF and SC will be adsorbed preferably on Al 12 N 12 nanocluster.

RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

“…3−7 Nanomaterials for cancer include sensing nanodetectors, high contrast nano-vector-formulations, and nanotechnology-based medication delivery. Because of its unique properties, such as closed electronic shells of its nanoclusters, which makes it very stable, 8,9 and excellent physicochemical properties, such as high surface activity, high level of purity, firmness, and large surface area, 4,5 aluminum nitride nanocluster (Al 12 N 12 ) is used as the nanosensor in this study. Several computational studies of Al 12 N 12 cluster interactions with diverse ligands have been published.…”

“…These materials have a wide range of use in adsorption, catalysis, optical devices, sensors, and electronic devices due to their unique physical and chemical features. − Nanomaterials for cancer include sensing nanodetectors, high contrast nano-vector-formulations, and nanotechnology-based medication delivery. Because of its unique properties, such as closed electronic shells of its nanoclusters, which makes it very stable, , and excellent physicochemical properties, such as high surface activity, high level of purity, firmness, and large surface area, , aluminum nitride nanocluster (Al 12 N 12 ) is used as the nanosensor in this study. Several computational studies of Al 12 N 12 cluster interactions with diverse ligands have been published. − Recently, fullerene metal-doped boron nitride was investigated as a potential nanocarrier for gemcitabine anticancer drug using the density functional theory approach .…”