Sensing the formaldehyde pollutant by an enhanced BNC18 fullerene: DFT outlook

An enhanced boron nitrogen decorated carbon fullerene with the formula BNC18 (BNC) was investigated for sensing the formaldehyde (FMA) pollutant. Density functional theory (DFT) calculations were performed to optimize the pure C fullerene and the BNC one to prepare a comparative study of facile detection of FMA substance through the formation of FMA@C and FMA@BNC complexes. The details of complexes were re-recognized by the additional quantum theory of atoms in molecule (QTAIM) analyses, in which the formations of both of FMA@C and FMA@BNC were confirmed. However, the BN-decoration enhancement provided a better interacting surface for the BNC fullerene towards the FMA substance in comparison with the pure C fullerene. Moreover, the electronic molecular orbitals features indicated a significant sensing function for the BNC model by improving the semiconductivity for recognizing the adsorbed substance. In this regard, the BNC fullerene was found suitable for successfully approaching two terms of “recovery time” and “conductance rate” for sensing the FMA pollutant.