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Ionic Liquids from A1C13

  • Barbara Kirchner
  • Ari Paavo Seitsonen
  • Jürg Hutter
  • Bernd Artur Hess
Conference paper

4 Conclusions

We simulated the A1C13 liquid and found mainly dimers that are connected in the edge-sharing configuration. However, there were also other configurations such as trimers, tetramers and pentamers. The simulated data will be further analyzed to see whether the small amount of larger angles is due to the monomers or due to a small amount of corner-sharing dimers or even larger clusters such as trimer, tetramers or pentamers.

Keywords

Ionic Liquid Bent Bridge Radial Pair Distribution Function Gradient Corrected Density Local Density Functional 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. 1.
    Y. S. Badyal, D. A. Allen, and R. A. Howe. The strutcure of liquid A1C13 and structural modification in A1C13-MCL (M=Li,Na) molten salt mixtures. J. Phys.: Condens. Matter, 6:10193–10220, 1994.CrossRefGoogle Scholar
  2. 2.
    A. D. Becke. Density-functional exchange-energy approxiation with correct asymptotic behavior. Phys. Rev. A, 38:3098–3100, 1988.CrossRefGoogle Scholar
  3. 3.
    R. Car and M. Parrinello. Unified approach for molecular dynamics and density functional theory. Phys. Rev. Lett., 55:2471, 1985.CrossRefGoogle Scholar
  4. 4.
    J. Hutter et al. CPMD. IBM Research Division, Zürich Research Lab. MPI für Festkörperforschung, Stuttgart 1995–1999. MPI FKF, Stuttgart/Zürich, 1995.Google Scholar
  5. 5.
    L. Kleinman and D. M. Bylander. Efficacious form for model pseudopotentials. Phys. Rev. Lett., 48:1425, 1982.CrossRefGoogle Scholar
  6. 6.
    C. Lee, W. Yang, and R. G. Parr. Development of the colle-salvetti correlation energy formula into a functional of the electron density. Phys. Rev. B, 37:785–789, 1988.CrossRefGoogle Scholar
  7. 7.
    J. P. Perdew, K. Burke, and M. Ernzerhof. Phys. Rev. Lett., 77:3865, 1996.CrossRefGoogle Scholar
  8. 8.
    N. Troullier and J. L. Martins. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B, 43:1993–2006, 1991.CrossRefGoogle Scholar
  9. 9.
    T. Welton. Room-Temperature Ionic Liquids. Solvents for Synthesis and Catalysis. Chem. Rev., 99:2071–2083, 1999.CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2006

Authors and Affiliations

  • Barbara Kirchner
    • 1
  • Ari Paavo Seitsonen
    • 2
  • Jürg Hutter
    • 2
  • Bernd Artur Hess
    • 1
  1. 1.Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische ChemieUniversität BonnBonnGermany
  2. 2.Physikalisch-Chemisches InstitutUniversität ZürichZürichSwitzerland

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