Modeling of Aromatic Carbon Ribbons, Sheets and Rings
Abstract
Molecular dynamics have previously shown that isolated molecules of rigid rod polymers such as PBZT, PBO and PPP all exhibit more flexibility than their linear bonding topology would suggest. Simulations of various graphite-like structures have now been carried out to examine their inherent stiffness. The deformation properties of benzene, naphthalene, and pyrene were first examined using MOPAC and the AM1 Hamiltonian to verify the validity of the force field parameters used for the MD simulations. The relative energies of cyclic versus linear ribbons were also examined. Subsequent dynamics simulations of polyacene and other graphitic ribbon- and sheet-structures showed them also to be quite flexible. Cyclic molecules displayed considerable breathing-like deformation modes which diminished as the molecular structure was extended into more tube-like geometries.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 1996
- Bibcode:
- 1996APS..MAR.K3214F