Adsorption of sarin and chlorosarin onto the Al 12 N 12 and Al 12 P 12 nanoclusters: DFT and TDDFT calculations

• Published in: Surface and interface analysis 2020-11, Vol.52 (11), p.725-734
• Main Authors: Sedighi, Sima, Baei, Mohammad T., Javan, Masoud, Ince, Joshua Charles, Soltani, Alireza, Jokar, Mohammad Hassan, Tavassoli, Samaneh
• Format: Article
• Language: English
• ISSN: 0142-2421; 1096-9918
• DOI: 10.1002/sia.6861

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O···Al 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.