Phonons in A₃C₆₀ Lattice and Structural Dynamics

Figure 2

PESs of the MV-3 model. Curvatures are exaggerated. 𝜆 is reorganization energy. The fat horizontal bars are vibronic energy levels. aa + bb and aa − bb denote approximate wave functions for the given energy levels. For NH₃K₃C₆₀, NH₃Rb₃C₆₀, and Cs₃C₆₀, the SDW-PES is lower than CDW-PES. Fat arrows show the behavior of CDW-PES at applied pressure. |Δ𝐺⁰| is defined by (2).