Comparison of the calculation results, (a) binding energy and (b) H and H-1 energy levels as a function of distance between two molecules of 3PCBP.
(a) Energy level diagrams for single crystal geometries with 1UC, 5UCs along a-axis, disordered UCs, and single molecule, in which single crystal structure is monoclinic, with lattice parameters of a = 12.62 Å, b = 7.27 Å, c = 16.01 Å, α = 90.00°, β = 110.75°, γ = 90.00°. (b) Comparison of UPS spectrum with simulated curves. The UPS was obtained for 10 nm thick film of 3PCBP. M1 denotes a single molecule of 3PCBP with optimized geometry and M2 denote a single molecule of 3PCBP of which geometry was obtained from X-ray diffraction. (c) Detailed illustration of H and H-1 energy states.
Distribution of H and H-1 energy states of (a) random 500 dimers with fixed separation of 9.5 Å and (b) separation relaxed 500 dimers, where each circle represents the number of states in a 0.01 eV range. The distributions appearing in the range of less than –3.5 eV originated from H-2 and H-3 energy levels. (Left insets) Definition of separation, polar, and azimuthal angles. (Right insets) Radial distribution of 500 dimers.
(a) Binding energy curve as a function of beta angle and (b) corresponding optimized z coordinate
(a) Average separation, average binding energy, and (b) average energy level splittings of 500 dimers as a function of optimization cycles. Optimization cycle indexes of –1 and 0 represent random and R only optimization, respectively. (c) Distribution of H and H-1 energy levels of finally optimized dimers. The distributions appearing in the range of less than −3.5 eV originated from H-2 and H-3 energy levels. (Inset) Radial distribution of 500 dimers.
Distribution of H and H-1 energy levels of 500 dimers of which geometries were obtained from (a) optimization of Euler angles and separations from the 500 dimers in Fig. 3(a) using analytic potential, and (b) optimization of separations from 500 dimers in Fig. 6(a) using B97D. The distributions appearing in the range of less than –3.5 eV originated from H-2 and H-3 energy levels.
Distribution of energy states of optimized 500 dimers, of which initial geometries were randomly sampled from the regions with binding energy smaller than –0.35, –0.2, –0.1, and +0.3 eV, respectively. (Note that the values of binding energy were obtained using Eq (2), and these are different from those of Fig. 5(a), which were obtained using B97D) The monomer energy states are also shown for comparison. The distributions appearing in the range of less than –3.5 eV originated from H-2 and H-3 energy levels. (Inset) Distribution of binding energies of the initial 1 355 260 random dimers, in which the binding energies were calculated using Eq. (2).
Energy scale adjustment to fit the experimental UPS spectrum and comparison of the optimum distances and binding energies for 3PCBP obtained using different methods.
Comparison of the physical properties among several ensembles of dimers obtained using different relaxation methods.
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