Carbon monoxide interaction with B12N12 nanocage with and without an external electric field: a DFT study

The interactions between carbon monoxide (CO) gas and boron nitride (B12N12) nanocage, in the absence and presence of an external electric field, were investigated using two DFT functionals (B3LYP and B97D), and 6-31G(d) basis set. An external electric field (EF) with its intensity ranging from - 0.514 to + 0.514 V/angstrom was applied to the B(12)N(12 )nanocage, CO molecule, and B12N12-CO complex. Negative EF gradually increased the B-64 and B-66 bond lengths, while positive EF decreased them in the B12N12 nanocage. Additionally, we obtained a parabolic relationship between band gap (E-gap) and the external EF on the B12N12 cluster, with a maximum EF = 0 V/angstrom, for the B3LYP and B97D functionals. Negative EF enhanced the adsorption energy, while positive EF inhibited the adsorption energy for two functionals of the CO molecule on the B12N12 cluster. Moreover, increase in the EF resulted in a decrease in the dipole moment, Mulliken charge, and band gap energy, and an increase in the sensitivity for B3LYP (19.115 up to 46.738%) and B97D (30.097 up to 61.523%), from - 0.514 to + 0.514 V/angstrom. Our computational results demonstrated the capability of B12N12 as a sensor for potential applications in the detection of CO under an external electric field.

Automated summary

This study investigated the interactions between CO gas and B12N12 nanocage in the absence and presence of an external electric field. The results demonstrated that B12N12 has the potential to be used as a sensor for detecting CO under an external electric field.