Figure 1.

Pentacene and PTCDA: Chemical formulas and interface formation. (a) Chemical formulas of PTCDA (top) and pentacene (bottom) are presented. (b) Example of the realistic interface formed by PTCDA (212) on pentacene (100). After full MD relaxation cycle, pentacene molecules have closed the holes coming from the zigzag nature of the PTCDA surface in a disordered fashion. (c) Example of the realistic interface formed by PTCDA (212) on pentacene (001). After full MD relaxation cycle, pentacene molecules remain in crystalline structure forming vacancies coming from the zigzag nature of the PTCDA surface.