Fig. 3: Computational analysis for graphene/PPC interactions. | Communications Materials

Fig. 3: Computational analysis for graphene/PPC interactions.

From: Printable graphene inks with polypropylene carbonate for low-surface-tension solvents and mild-temperature post-processing

Fig. 3

a Intermolecular interaction map of the independent gradient model based on Hirshfeld partition (IGMH) for a cluster model of graphene and PPC fragments (isovalue of δginter: 0.005). The color scale is for the isosurfaces, which is based on the electron density (ρ) multiplied by the sign of the second eigenvalue of electron density Hessian (λ2). b Scatter plots of IGMH local descriptors for all interactions (δg, top) between atoms in the graphene/PPC model and intermolecular interactions (δginter, bottom) between the graphene and PPC fragments. c Atomic contribution map for the intermolecular interactions between the graphene and PPC fragments. The color scale accounts for the attractive and repulsive forces constituting the interactions between the two fragments.

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