Fig. 4: Correlations between molecular structures and glass-forming properties.
From: Glass formation in hybrid metal halides via breaking molecular rotational order
a RCF of phosphonium cations in the nine different glass models simulated at 500 K. b The free-energy surfaces obtained from metadynamics simulations. The depth of the 3D map indicates the system energy with different molecular orientation. The contour map is the projection of the 3D map, which indicates the energy distribution. c Correlation matrix of glass properties and molecular descriptors. The descriptors include Iratio, \({\sigma }_{{{\rm{tot}}}}^{2}\), Smax, and τc. See the formula in Supplementary Note 2 and the full correlation matrix in Supplementary Figs. 53 and 54. d Schematic illustrations of the relationship between three representative structural motifs and glass properties with incremental ergodicity breaking characteristics. The ellipsoid with arrows denotes the possible configuration of molecular motifs, and the curve represents the rotational energy landscapes.
