摘要
The interfacial structure between the room-temperature ionic liquid, 1-butyl-3-methyl-imidazolium hexafluorophosphate (BMIM+/PF6-) and rutile (110) surface is simulated by classical molecular dynam-ics simulation, aiming to model a crucial constituent of the electrolyte/semiconductor interface. The simulation results show several enhanced layers forming in the interfacial region, especially for the anions. A well ordered double layering structure of the ions is also observed in the interfacial region. The cations are found to organize themselves in a parallel alignment with respect to the TiO2 slab, with an obvious elongation of the side chains.
The interfacial structure between the room-temperature ionic liquid, 1-butyl-3-methyl-imidazolium hexafluorophosphate (BMIM+/PF6-) and rutile (110) surface is simulated by classical molecular dynam-ics simulation, aiming to model a crucial constituent of the electrolyte/semiconductor interface. The simulation results show several enhanced layers forming in the interfacial region, especially for the anions. A well ordered double layering structure of the ions is also observed in the interfacial region. The cations are found to organize themselves in a parallel alignment with respect to the TiO2 slab, with an obvious elongation of the side chains.
基金
Supported by the National Natural Science Foundation of China (Grant Nos. 20503013 & 20873068)
the 973 Program (Grant No. 2009CB220100)
the 863 program (Grant No. 2007AA03Z225)
