Abstract
We have simulated the transformation of crystalline trans-polyacetylene into -C:H under pressure by constant pressure ab initio molecular dynamics. Polyacetylene undergoes a gradual saturation of C-C bonds via chain interlinks, ending up at with -C:H containing 80% carbon atoms. The conversion is irreversible and does not reverse by returning to zero pressure. The final -C:H is a wide gap insulator and, at variance with the conventionally generated -C:H, is highly anisotropic keeping some memory of the original polyacetylene chain axis.
- Received 9 November 1995
DOI:https://doi.org/10.1103/PhysRevLett.76.2081
©1996 American Physical Society