In silico rational design of ionic liquids for the exfoliation and dispersion of boron nitride nanosheets.

@article{Garca2016InSR,
  title={In silico rational design of ionic liquids for the exfoliation and dispersion of boron nitride nanosheets.},
  author={Gregorio Garc{\'i}a and Mert Atilhan and Santiago Aparicio},
  journal={Physical chemistry chemical physics : PCCP},
  year={2016},
  volume={18 2},
  pages={
          1212-24
        }
}
A requirement for exploiting most of the unique properties of boron-nitride (BN) nanosheets is their isolation from the bulk material. A rational design of task-specific ionic liquids (ILs) through DFT simulations is reported in this work. The applied computational protocol allowed the screening of large IL families, which was carried out bearing in mind the achievement of strong π-π stacking between the anions and BN nanosheets as well as a negative charge transfer from the anion to the… 
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