Figure 6
Calculated classical transition path obtained with the cNEB method. The data is shown as a function of the angle γ around the channel axis (for definition of cylindrical coordinates γ, ρ, z cf. Fig. 1). The free energy difference to the SS (a). The distance from channel axis in units of a lattice constant (b) and [001] position in units of c lattice constant (c). The angles of the SS LVM coupling to the migration path (cf. Table 2 ν w1) and the imaginary, TS LVM (cf. Table 2 ν s1) are indicated by arrows.
