Theoretical assessment of phosgene adsorption behavior onto pristine, Al- and Ga-doped B12N12 and B16N16 nanoclusters

The adsorption of phosgene molecule onto pristine as well as Al- and Ga-doped B12N12 and B16N16 nanoclusters is investigated using density functional theory calculations. It is found that in contrary to the pristine clusters, Al- and Ga-doped clusters effectively interact with the phosgene molecule with considerable electronic response. The HOMO-LUMO gaps of the Al- doped clusters decrease about 50% by the adsorption of phosgene molecule. Since the adsorption of phosgene onto pristine clusters is physiorption in nature, dispersion forces play important role in these interactions and they should be considered in calculations. The obtained results for both clusters are nearly the same, which imply to this fact that the adsorption process is independent of cluster size. The obtained results introduce Al- and Ga-doped cluster as promising chemical sensors for phosgene monitoring. (C) 2016 Elsevier B.V. All rights reserved.