The potential energy curves for (lower panel) with and without empirical correction (EC) (Ref. 37), (middle panel), and (upper panel). The dotted lines correspond to the energies at infinite center-center distance.
Critical points from electron density topological analysis for dimer. There are one cage (green), two bond (red) and two ring critical points (yellow) between the two cages, which show that the fullerene-fullerene interaction is stronger compared to the neutral dimer system.
The monomer (solid circles) (Ref. 34) and the present dimer ionization energies (solid squares) calculated at the level of theory and the dimer ionization energies from an electrostatic model (open square) (Ref. 11) and the present DFT model described in the text (open triangles). The inset shows the difference in ionization energies .
Calculated Kohn–Sham potential for the dimer along the intercage axis (black line) and the corresponding one-particle wave functions (red and green solid lines labeled as and , respectively) resulting from the numerical solution of the Schrödinger equation in one dimension. The corresponding one-particle energy for a single cage lies in between the two dashed lines.
The kinetic energy releases in the fragmentation of as functions of charge (, even ; , odd ). The present DFT results (solid squares), the experimental results (solid circles) (Refs. 10 and 11), and the results from an electrostatic model (open squares) (Refs. 11 and 50).
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