According to the experimental investigation, the carbon nano-particles have spherical multi-layer structure (also called onion-like carbon structure). Theoretically, the optimum structures of these large fullerenes contain highly faceted shapes with icosahedral symmetry. This discrepancy in structure may be attributed to the formation mechanism. Thus, a method is devised to construct spherical large fullerenes (C-240 C-540, C-960, C-2160, C-2940, C-3840, C-3860) by using the triangular motif. The 5-7-5-7 shape defect is applied in this method for assembling the large spherical fullerenes which could transform the graphene sheet to a spherical motif via SW rearrangement. The geometry-optimized structures of large spherical fullerenes have been generated by molecular mechanics calculation. Then, the average radius and standard deviation of these large fullerenes were obtained to verify the spherical shape. The multi-layer fullerene with spherical shape was confirmed by the TEM observation. According to the structure analysis, the distance between two neighboring encapsulating carbons is about 3.5 Angstrom, which approximately coincides with the distance between two layers of graphite. The van der Waals force per carbon atom and of multi-layer fullerene with the spherical shape generated by force field calculation, predict their relative stability. (C) 2001 Elsevier Science B.V. All rights reserved.
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JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Volume: 540 Pages: 171-176
