Abstract
We have studied the adsorption of carbon monoxide (CO) on boron nitride nanocluster (B12N12) using density functional theory (DFT) through three different functionals. In contrary to the pristine boron nitride and carbon nanotubes, we found that CO adsorption can induce significant change in the cluster electronic properties, suggesting that B12N12 may be a potential sensor for CO detection. It was also found that the geometry parameters of the obtained structures are not sensitive to the used functional, while the energy values show strong dependency. The results indicated that the most stable configuration of the CO/cluster is a vertical orientation of the CO molecule on B12N12 cluster so that the C atom of CO is close to the B atom of the cluster with adsorption energy of 0.15–0.34eV, based on the three functionals.
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