title: In silico rational design of ionic liquids for the exfoliation and dispersion of boron nitride nanosheets.
abstract: 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 surface. The selected ionic liquids yielded strong interaction energies with BN nanosheets and high charge transfer values, while the main features of the ionic liquid are not affected in the presence of nanosheets. DFT simulations provided a detailed picture of the interaction mechanism and useful structure-property relationships in the search of a new ionic liquid for BN exfoliation.
authors.affiliation: Department of Chemistry, University of Burgos, 09001 Burgos, Spain. sapar@ubu.es.
authors.forename: Gregorio
authors.initials: G
authors.lastname: García
authors.affiliation: Department of Chemical Engineering, Qatar University, P.O. Box 2713, Doha, Qatar.
authors.forename: Mert
authors.initials: M
authors.lastname: Atilhan
authors.affiliation: Department of Chemistry, University of Burgos, 09001 Burgos, Spain. sapar@ubu.es.
authors.forename: Santiago
authors.initials: S
authors.lastname: Aparicio