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A Density Functional Investigation of Fluorinated B 12 N 12 Clusters
Author(s) -
Wang Hong
Publication year - 2010
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201090316
Subject(s) - chemistry , fluorine , molecule , boron , exothermic reaction , adsorption , gibbs free energy , density functional theory , nitrogen , crystallography , computational chemistry , organic chemistry , thermodynamics , physics
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.