| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7746846 | Solid State Ionics | 2012 | 4 Pages |
Abstract
⺠We perform quantum molecular dynamics simulations of the ionic liquid PP13-TFSI. ⺠The tight-binding scheme with the charge self-consistent calculation is employed. ⺠The electronic states obtained by the scheme well reproduce those by DFT method. ⺠No spontaneous dissociation of the ionic liquid molecule occurs in the simulation. ⺠We found the HOMO-LUMO gap remains through the MD simulation.
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Authors
Shinya Nishino, Takeo Fujiwara, Hisatsugu Yamasaki, Susumu Yamamoto, Takeo Hoshi,