Effects of novel and stable intermolecular connections in the mechanical and electronic properties of C60 polymerized structures

Continuous transformations of C60crystals: polymorphs, polymers, and the ideal strength of fullerites

“…The bonded planes are then packed as shown in figure 5(b). With an E coh of 1.43 eV, the 2D-R phase is less stable than the 2D-T structure, in agreement with previous studies [32,35]. Its c/a is equal to 4.4 and its rhombohedral cell has dimensions a = 9.21 Å and c = 24.8 Å, very close to the experimental values (a = 9.17-9.2, c = 24.5-24.6 Å) [15,17,20,22,58].…”

“…The cohesive energies E coh of both polymer phases (1D and 2D-T) are larger than that of FCC-C 60 , in agreement with previous theoretical works [32,35]. On the other hand, such large E coh values contradict experimental findings [16,17] that show the FCC lattice as the ground state for solid C 60 .…”

“…These studies confirmed that inter-molecular bonds are created, either in a crystalline [32], dimer [37] or 1D linear chain form [38], when C 60 molecules are forced to approach each other to a close distance. They have also shown that the creation of C 60 -C 60 links modifies key features such as the energy band gap of the material [32][33][34][35][36][37]. The majority of previous works have investigated C 60 polymers in their ground state, and not the transformation from FCC-C 60 to C 60 structures with inter-molecular bonds.…”

“…The structural and electronic features of C 60 polymers have been examined in several theoretical studies based on tight-binding [32,33] and first-principles calculations [34][35][36][37][38]. These studies confirmed that inter-molecular bonds are created, either in a crystalline [32], dimer [37] or 1D linear chain form [38], when C 60 molecules are forced to approach each other to a close distance. They have also shown that the creation of C 60 -C 60 links modifies key features such as the energy band gap of the material [32][33][34][35][36][37].…”

Theoretical studies of one‐dimensional C36 coplanar polymers

“…The energy is stored in all the structural bonds, which leads to a more stiff material. On the other hand, sp 2 bonds are stronger than sp 3 bonds [27]. As in SWCNTs, all the carbon atoms have sp 2 hybridization, but both sp 2 and sp 3 carbon atoms exist in these 1D polymers.…”