Theoretical prediction of ozone sensing using pristine and endohedral metalloboron B80 fullerenes

The adsorption of ozone on B80 and endohedral Be@B80 fullerenes is ascertained with density functional theory. The potential energy curve of ozone adsorption on pristine and endohedral B80 fullerenes is investigated. Obtained data indicate that the behavior of O3 adsorption on investigated fullerenes can be better described by Corrected-Morse potential equation. On the basis of results, the ozone can be adsorbed onto the outer surface of pristine B80 molecule with adsorption energy of −327.34 kJ mol−1. The tangible adsorption energy of O3 onto the B80 and relatively bond length of BO (∼1.45 Å) in B80/O3 system imply that this structure is of highly stability. Compared the calculated adsorption energy of O3 adsorbed on Be@B80 system (−498.87 kJ mol−1) with pristine B80, indicate that when the metal atom encapsulated into the B80 fullerene, the adsorption of ozone on Be@B80 is more favorable than pristine B80. Also, the presence of Be metal atom can be improved the oxidation process of B80 fullerene. During the oxidation process of Be@B80 fullerene using ozone, the Be metal atom translated from the center to wall of the B80 and strongly bonded to the boron atoms of inner walls. Based on our results, it seems that ozone tends to be chemisorbed onto the B80 and Be@B80 fullerenes with appreciable adsorption energy, whereas the Be@B80 fullerene is more favorable than pristine B80. Furthermore, due to the disappeared some energy level near the LUMO and decreased the Eg, the electrical conductance of the B80/O3 and Be@B80/O3 systems are increased. In conclusion, pristine B80 and Be@B80 fullerenes can be converted the presence of O3 molecule directly to an electrical signal, and therefore, it can be potentially used as ozone sensor.