Topochemical 3D polymerization of C60 under high pressure at elevated temperatures.

摘要: Fullerene C60 monomer crystals were compressed to a face-centered cubic (fcc) phase with lattice parameter of = 11.93(5) A and micro-Vickers hardness 4500 kg/mm2 using high-pressure high-temperature conditions 15 GPa at 500−600 °C. The is compatible that boron nitride (c-BN), suggesting the formation 3D polymer. single-crystal X-ray structural analysis revealed each molecule in polymer was linked 12 nearest neighbors by [2+2] cycloaddition between common pentagon−hexagon (56) edges. However, ab initio geometry optimization molecular dynamics calculations suggested should have rhombohedral structure space group R3 containing [3+3] pentagons molecules within plane perpendicular 3-fold axis. higher apparent symmetry fcc observed as an averaged different orientations structure. can be derived...