Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 117, Issue 36, Pages 10540-10547Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp405660d
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Funding
- NSFC [21103063, 91127015]
- State Key Laboratory of Supramolecular Structure and Materials
- State Key Laboratory of Theoretical and Computation Chemistry at Jilin University
- Jilin University [20121060]
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Over the past decade, there has been much controversy regarding the microscopic mechanism by which the g-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-pi 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.
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