科研之友
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摘要
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+12F(2)-> B12N12F24 reaction showed that this reaction is exothermic at low temperatures.
- 出版日期2010-10
- 单位浙江师范大学
