Quantum chemical study of fluorinated AlN nano-cage

► Adsorption of 1, 2, 3, and 12 F atom(s) on the Al12N12 cluster studied by DFT. ► F atom strongly prefers to be adsorbed on Al site of the cluster rather than N one. ► Average ΔG is about −93.2 to 98.0 kcal/mol at 298 K and 1 atm. ► ΔH of reaction is slightly increased by increasing the number of F atoms. ► The cluster it is transferred from intrinsic semiconductor to p-type one.