A Density Functional Investigation of Fluorinated B12N12 Clusters

Density functional calculations have been carried out on a series of fluorinated B₁₂N₁₂ molecules. The fluorine atoms are more prone to absorb on the boron atoms than the nitrogen atoms in B₁₂N₁₂. 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 B₁₂N₁₂F. The energy gap of B₁₂N₁₂ is controllable by introducing fluorine molecules. Moreover, calculation of the Gibbs free energy of the B₁₂N₁₂+12F₂→B₁₂N₁₂F₂₄ reaction showed that this reaction is exothermic at low temperatures.