Chemical Physics Letters, Vol.458, No.1-3, 128-133, 2008
Effects of novel and stable intermolecular connections in the mechanical and electronic properties of C-60 polymerized structures
Molecular dynamics simulations under high pressure and temperature were performed in order to determine the stability of different phases of polymerized C-60 fullerites. Under extreme conditions, we found novel and stable interconnections different from [2+2] cycloadditions. We have also calculated the corresponding X-ray diffraction patterns, electronic densities of states and bulk moduli for metastable C-60 polymerized phases generated with these novel and stable interconnections. In particular, we found crystalline C60 polymerized structures exhibiting XRD patterns extremely similar to those reported experimentally for the orthorhombic, tetragonal and rhombohedral C-60 polymerized phases. (C) 2008 Elsevier B.V. All rights reserved.