Potential parameters
Here is the potential parameters of alkali/alkaline-earth halides. These parameters are for Polarizable Ion Model (PIM). These files can be applicable to CP2K or Madden code (MC). Please cite corresponded references when you use these parameter set.
Salt | PIM | Ref. | last update |
fluorides | |||
---|---|---|---|
LiF | CP2K,MC | [1,3] | 2016/08/26 |
NaF | CP2K,MC | [1,3] | 2016/08/26 |
KF | CP2K,MC | [3] | 2016/08/26 |
RbF | CP2K,MC | [3] | 2016/08/26 |
CsF | CP2K,MC | [3] | 2016/08/26 |
chlorides | |||
LiCl | CP2K,MC | [2,3] | 2016/08/26 |
NaCl | CP2K,MC | [2,3] | 2016/08/26 |
KCl | CP2K,MC | [2,3] | 2016/08/26 |
RbCl | CP2K,MC | [3] | 2016/08/26 |
CsCl | CP2K,MC | [3] | 2016/08/26 |
bromides | |||
LiBr | CP2K,MC | [3] | 2016/08/26 |
NaBr | CP2K,MC | [3] | 2016/08/26 |
KBr | CP2K,MC | [3] | 2016/08/26 |
RbBr | CP2K,MC | [3] | 2016/08/26 |
CsBr | CP2K,MC | [3] | 2016/08/26 |
iodides | |||
LiI | CP2K,MC | [3] | 2016/08/26 |
NaI | CP2K,MC | [3] | 2016/08/26 |
KI | CP2K,MC | [3] | 2016/08/26 |
RbI | CP2K,MC | [3] | 2016/08/26 |
CsI | CP2K,MC | [3] | 2016/08/26 |
[1] M. Salanne, C. Simon, P. Turq, and P.A. Madden, J. Fluor. Chem. 130, 38 (2009).
[2] N. Ohtori, M. Salanne, and P.A. Madden, J. Chem. Phys. 130, 104507 (2009).
[3] Y. Ishii, S. Kasai, M. Salanne, and N. Ohtori, Mol. Phys. 113, 2442 (2015).