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Single-fullerene manipulation inside a carbon nanotube

Here we are representing the results of the tight-binding molecular modeling of the process of the synthesis of the dimer (C28)2 and the retinoid-C60 linked molecules inside a carbon nanotube. The nanotube is located between two electrodes connected with a power source. The positively charged fullerene C60 moves from one end of the tube to the other. The motion of C60 is controlled by an external electric field. Moving fullerene C60 compresses the molecules located in one of the nanotube ends. The located molecules undergone axial compression moves toward each other. When the pressure created in the tube provides both the overlap of π-electrons of the C28 fullerenes and the covalent bonds formation, the intermediate phase of the (C28)2 dimer is synthesized: (C28)2 [6 + 6]. The pressure becomes equal to ~35 TPa. After returning the fullerene C60 to the initial state, the (C28)2 dimer is izomerized with the reorientation in the tube field. So, (C28)2 transfers to the stable phase (C28)2 [1+1]. If the moving fullerene C60 compresses the retinol-molecule then synthesis of retinoid-C60 linked molecules takes place. In conclusion, the dimer/polymer synthesis inside the carbon nanotube is real, the dimers and polymers are stable and may be synthesized in the field of the holding potential nanotube, and the fullerene polymerization in the nanotube guarantees the absence of any additives in the final product. The motion of the atoms is determined by the classical molecular modeling method where Newton's equations of motion are integrated with a third-order Nordsieck predictor corrector. Time steps of 0.15-0.25 fs were used in the simulations.