Fig. 3: Schematic representation of the mechanoelastic model and Monte-Carlo simulations. | Communications Physics

Fig. 3: Schematic representation of the mechanoelastic model and Monte-Carlo simulations.

From: Dynamical limits for the molecular switching in a photoexcited material revealed by X-ray diffraction

Fig. 3

a [FeIII(3-MeO-SalEen)2]PF6 molecular lattice in Low Spin (LS) state, displayed in the (a, c) plane, ligands are hidden for clarity. The rounded blue contours encircle two molecules per unit cell. In Monte-Carlo (MC) simulations, elastic interactions are modeled by springs connecting the unit cells; diagonal springs prevent structural collapse in simulations. b Schematic representation of ball and spring model accounting for thermal volume expansion. The rounded blue and red contours replicate molecules in LS and High Spin (HS) state, respectively; short black and long magenta sticks replicate the thermal load on the springs. c Simulations of evolution of relative HS fraction ΔXHS and of the relative surface S/S0 (equivalent to volume in 2D box) following high (20%, orange, plain lines) and low (5%, dark green, dashed-dotted lines) fractions of switched sites at MC’s step zero. Dotted grey lines correspond to previous model, without initial spring length increase. In that case, the increase of HS fraction and the volume were not separated in time.

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