Document Type : Research Article
Young Researchers and Elite club, Miyaneh Branch, Islamic Azad University, Miyaneh, Iran
Department of Chemistry, Payame Noor University, Tehran, Iran
The geometry, electronic structure, and catalytic properties of Al12N12 and Al12P12 nano-cages are investigated by density functional theory calculations. The results express that toxic gas SCN−adsorption upon the Al atom of Al12N12 is stronger than that of isolated Al12P12 nano-cage. The adsorption value is about −189.67 kJ mol−1, which is reason via the chemisorptions of SCN anion. The binding energies of SCN− from its N head adsorbed on the Si and Ge Al11N12 nano-cages are computed to be -439.69 and -397.53 kJ mol−1 . The computed density of states (DOS) indicates that a notable orbital hybridization take place between adsorption of SCN- upon the Al12P12 and Al12N12 nano-cage in adsorption process. The Eg in Al12P12 and Al12N12 nano-cages are signiﬁcantly reduced to 4.03 and 3.17 eV, respectively. The SCN− adsorbed towards the Si and Ge-doped Al11N12 nano-cages reveal that the Eg values are obviously increased to 2.33 and 2.97 eV, respectively, during the adsorption processes. . the largest charges transferred from 0.61 and 0.63 electrons take place for the adsorption of SCN− on the Si and Ge-doped Al11N12 nano-cages, respectively. Finally, the Al12N12 nano-cage can be used to design as useful sensor for nanodevice applications. Hence, we concluded that the Si-doped Al11 N12 nano-cage can be served as a reliable material for SCN− adsorption.