Fig. 2: Binding energies and dispersion–polarization of a C70 fullerene different host molecules. | Nature Communications

Fig. 2: Binding energies and dispersion–polarization of a C70 fullerene different host molecules.

From: Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials

Fig. 2

Host molecules: 6-CPPA (left), “buckyball-catcher” (right). PBE0+MBD results (orange), diffusion quantum Monte-Carlo reference (DQMC, blue line; error bars shown as boxes), PBE0+MBD including dipole-correlated Coulomb singles (DCS, black line). DQMC reference data were taken from ref. 16. The depiction of the complexes includes iso-surfaces at ±0.003 (a.u.) of the change in the density of electronic fluctuations with respect to the isolated monomers (red: decrease, blue: increase).

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