[1P01-32] Poster session

[1P12] Simulation of the compression and exfoliation of fullerene molecular bearings

*Toshiyuki Satsukawa¹, Naruo Sasaki¹ (1. The University of Electro-Communications (Japan))

A C₆₀ molecular bearing system, in which C₆₀ molecules are intercalated into graphite, has been developed as a nanoscale lubricant. Since C₇₀ has an anisotropic shape unlike nearly spherical C₆₀, its molecular shape may affect the mechanical response of the bearing system. Molecular mechanics simulations were performed to compare C₆₀ and C₇₀ molecular bearing systems under compression. Fullerene molecules were sandwiched between two graphene sheets, and the total energy was calculated using hybrid potential comprised of Lennard-Jones and Tersoff potential functions. The upper sheet was compressed vertically. The C₆₀-bearing system exhibited a continuous change in the total energy, whereas the C₇₀-bearing system exhibited discontinuous changes at two interlayer distances. These discontinuities were attributed to orientational changes of the C₇₀ molecule among standing, tilting, and lying states. These results indicate that the molecular shape and orientational degrees of freedom of the intercalated molecule significantly affect the compression response of molecular bearing system.

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