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 properties fullerene-like cages of and and doping metals nano-cages on SCNmolecule at the B3LYP method. The results express that SCN- adsorption upon the Al atom of Al12N12 is stronger than that of isolated Al12P12 nano-cage. Our calculations reveal that the silicon doping can significantly improve both the adsorption energy and electronic properties of nano-cage to SCN-. Hence, we concluded that the Si-doped nano-cage can be served 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-C single 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. and nano-cages have also represented to be such a promising candidate for the sensing applications[2,3].