Application of B12N12 and B12P12 as two fullerene-like semiconductors for adsorption of halomethane: Density functional theory study

We examined and discussed the interaction of two halomethanes (mono-chloromethane (MCM), and mono-fluoromethane (MFM)) with B12N12 and B12P12 fullerene-like nanocages as semiconductor based on density functional theory (DFT). We calculated adsorption energies and followed the changes in the electronic structure of semiconductors upon adsorption of MCM and MFM. We found that the adsorption on the B12N12 nano-cluster is energetically more favorable compared to B12P12 nano-cluster. Also for both systems we found higher values of adsorption energy for MFM than for MCM. We found that upon adsorption of above-mentioned species on these two fullerene-like semiconductors, the HOMO-LUMO distributions and also the gap energy for each system did not change significantly, which correspond to the physisorption process. As a result, B12N12 is a more appropriate nano-cluster to be used as a selective sensor for halomethanes, especially for MFM.