The structure and dynamics analysis of one-dimension confined C3V symmetrical C60H18 molecules in single-wall carbon nanotube

Abstract

A systematic study of structure and dynamics behaviors of encapsulated C₆₀H₁₈ molecules in single wall carbon nanotube (SWCNT) has been performed by energetic analysis and molecular dynamics simulation. The results show that the C₆₀H₁₈ molecule inside SWCNT exhibit a diameter dependent orientation behavior in the range of 1.41–1.57 nm, in which the preferable tilted and parallel orientation have been found in nanotubes with diameter smaller and larger than 1.54 nm, respectively. It is found that the preferable orientations of C₆₀H₁₈ molecules are weakly affected by the C₆₀H₁₈–C₆₀H₁₈ intermolecular interaction, but unaffected by the tube chirality. The translation movement of C₆₀H₁₈ molecules along the tube axis direction in the nanotubes is restricted with diameter smaller than 1.45 nm, while spontaneous movement has been observed upon increasing the tube diameter. For the molecular dynamics simulation, various stacking arrangements of C₆₀H₁₈ molecules have been presented with the tube diameter (d_t) in the range from 1.57 to 2.71 nm.