Structural and Physicochemical Properties of Carbon Doped Boron Nitride Fullerenes: Effect of Doping Level and Atomic Arrangement

Abstract

AbstractThe effect of carbon doping on the structural and physicochemical properties of B12N12‐xCx [4, 6]‐fullerenes (0 ≤ x ≤ 6) (BNFs) is studied in the frame of the density functional theory. All non‐symmetry related isomers are modeled. Although carbon doping reduces the cohesive energy of the BNFs, most of them remain stable. It is found that the location of carbon atoms in the lowest‐energy isomers follows a definite sequence as the doping level increases. The results indicate that substitutional carbon lowers the gap energy and chemical hardness of BNFs, but it increases their electronegativity and electrophilicity index. Particularly, carbon doping makes BNFs more susceptible to nucleophilic attacks. Additionally, the charge redistribution and structural asymmetry generated by carbon doping endows BNFs with polar character. A dipole alignment parameter is introduced to elucidate some correlation between the atomic arrangement and the polarity of the systems. While carbon doping enhances the capability of BNFs to interact with other chemical species, possible toxicity concerns are highlighted. Finally, possible fingerprints to identify successful carbon doping through infrared and UV–vis spectroscopy are proposed.