A Density Functional Investigation of Fluorinated B 12 N 12 Clusters

Density functional calculations have been carried out on a series of fluorinated B 12 N 12 molecules. The fluorine atoms are more prone to absorb on the boron atoms than the nitrogen atoms in B 12 N 12 . The 1,3 addition is an energetically favorable adsorption site in one‐fluorine‐molecule adsorption. We found that the average bond energy of fluorine molecule is decreased with n increasing, but significantly larger than that of B 12 N 12 F. The energy gap of B 12 N 12 is controllable by introducing fluorine molecules. Moreover, calculation of the Gibbs free energy of the B 12 N 12 +12F 2 →B 12 N 12 F 24 reaction showed that this reaction is exothermic at low temperatures.