Quantum chemical calculations have predicted the existence of a new carbon family with double-layered structures formed by arranging prism-C2n(n = 6, 8, and 12) units. Theoretical explorations of potential energy surfaces suggest the lowest barriers of the reaction channels to be ca. 30 kJ mol-1for a D2hprism-C16dimer and a D3 hprism-C24 trimer. Geometry optimizations under periodic boundary conditions yield some prism-C2nsheets composed of CC single bonds of ca. 0.15-0.16 nm. The relative energies per one atom with respect to graphene are 90-160 kJ mol-1. Van der Waals thickness is estimated to be ca. 0.5 nm.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry