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

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(sic)O center dot center dot center dot 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.