Crystalline Structure and Lithium-Ion Channel Formation in Self-Assembled Di-lithium Phthalocyanine: Theory and Experiments Academic Article uri icon


  • The crystalline structure of di-lithium phthalocyanine (Li 2Pc) is analyzed via a sequence of theoretical methods starting with ab-initio optimizations of a single molecule and dimers, followed by a series of classical molecular dynamics simulations that emulate four alternative crystalline structures. Calculated X-ray spectra are compared with those from experiments, and the results suggest that the features correspond to a dominant β-phase, although similarities in the calculated spectrum of alternative phases may imply the possible existence of polymorphism in this material. Since Li 2Pc has been proposed as a solid electrolyte for lithiurn-ion batteries, the existence of ion-conducting channels is examined through the analyses of the simulated structures. Dynamical properties such as the lithium-ionic diffusion coefficient are determined through the velocity autocorrelation function and compared to experimental values.

author list (cited authors)

  • Zhang, Y., Alonso, P. R., Martinez-Limia, A., Scanlon, L. G., & Balbuena, P. B.

publication date

  • January 1, 2004 11:11 AM