Figure 2 | Scientific Reports

Figure 2

From: Charge mobility calculation of organic semiconductors without use of experimental single-crystal data

Figure 2

Superposition of theoretical (red) and experimental (gray) crystal structures of C10–DNBDT. (a) Conformation in the crystal structure and (b) molecular packing. The theoretical structure was obtained by re-optimizing the 1st structure in Table 1 using DFT-D based on the PBE-TS scheme. For visibility, alkyl side chains are omitted in the left-hand-side image in (b).

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