Density functional study of cyanogen (C2N2) sensing using OH functionalized fullerene (C60) and germanium-fullerene (Ge60)

Behavior of C2N2 adsorption on the surface of C60 and Ge60 was investigated by density functional theory calculation. The effects of OH functionalization on the adsorption of C2N2 gas via C60 and Ge60 surfaces were investigated. Results reveal that C60 and Ge60 were the most favorable cases toward the C2N2 adsorption, energetically. Results show that, Ead value of C2N2 on Ge60 surface were more negative than corresponding values of C60. Results reveal that, OH functionalization increase the absolute Ead values of C2N2 on studied fullerenes. These results show that, there are linearity dependencies between Ead and orbital energy values of studied fullerenes.