Molecular dynamics simulations under high pressure and temperature were performed in order to determine the stability of different phases of polymerized C60 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 C60 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 C60 polymerized phases.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry