||Geometric and electronic structures of corannulene polymers: Ultra narrow graphene ribbons with corrugation and topological defects
Narita, KoheiOkada, Susumu
81 , 2016-04 , Elsevier B.V.
We used density functional theory to study the geometric and electronic structure of dimerized and one-dimensionally polymerized corannulene as ultra-narrow graphene ribbons with corrugation and topological defects. Our computations reveal that the relative stability and electronic structure of dimerized and polymerized corannulene are sensitive to the intermolecular covalent networks. The energy gap between the highest occupied and lowest unoccupied states of corannulene dimers is narrower than that of isolated corannulene. The corannulene polymers are semiconductors with a direct energy gap of about 1 eV depending on intermolecular bonds. The polymers possess moderate mechanical stiffness having Young's moduli of 200 GPa.