A Comparative Study of Thiocyanate Anion (SCN-) Adsorption on the Al12N12, Al12P12, Nano-Cages

DFT calculations were prepared to study the adsorption behavior and electronic propertiesfullerene-like cages of Al12N12 and Al12P12 and doping metals Al12N12 nano-cages on SCNmoleculeat the B3LYP method. The results express that SCN- adsorption upon the Al atom ofAl12N12 is stronger than that of isolated Al12P12 nano-cage. Our calculations reveal that thesilicon doping can significantly improve both the adsorption energy and electronic properties ofAl11 N12 nano-cage to SCN-. Hence, we concluded that the Si-doped Al11 N12 nano-cage can beserved as a reliable material for SCN- adsorption.In thiocyanates, the organic group (or metal ion) is attached to sulfur: R−S−C≡N has a S-Csingle bond and a C≡N triple bond[1]. In isothiocyanates, the substituent is attached to nitrogen:R−N=C=S has a S=C double bond and a C=N double bond. Al12N12 and Al12P12 nano-cages havealso represented to be such a promising candidate for the sensing applications[2,3].

Keywords:

SCN- , Aluminum Nitride Nano-Cages , Aluminum Phosphide Nano-Cages , DFT Calculations , Doping