title: Graphene in ionic liquids: collective van der Waals interaction and hindrance of self-assembly pathway.
abstract: Over the past decade, there has been much controversy regarding the microscopic mechanism by which the π-electron-rich carbon nanomaterials such as graphene and carbon nanotubes can be dispersed in ionic liquids. Through a combination of a quantum mechanical calculation on the level of density functional theory, an extensive molecular dynamics study on the time scale of microseconds, and a kinetic analysis at the experimental time scale, we have demonstrated that collective van der Waals forces between ionic liquids and graphene are able to describe both the short-ranged cation-π interaction and the long-ranged dispersion interaction and this microscopic interaction drives two graphene plates trapped in their metastable state while two graphene plates easily self-assemble into graphite in water.
authors: State Key Laboratory of Supramolecular Structure and Materials and Institute of Theoretical Chemistry, Jilin University , Changchun, 130012, P. R. China.
authors: Yinghe
authors: Y
authors: Zhao
authors: Zhonghan
authors: Z
authors: Hu