Theory of 3-D structure and intrinsic defects of trans-polyacetylene
Conference
·
OSTI ID:6957042
First-principles local-density functional pseudopotential calculations of static and dynamic electronic structure properties of crystalline 3-D trans-(CH)/sub x/ are reported. The P2/sub 1//a structure is predicted to have a lower energy than the P2/sub 1//n structure. A Green function calculation reveals that the 3-D character of the electronic band edge states destabilizes polarons and bipolarons and prevents self-trapping in perfectly ordered 3-D trans-(CH)/sub x/. 3 figs., 29 refs.
- Research Organization:
- Los Alamos National Lab., NM (USA)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 6957042
- Report Number(s):
- LA-UR-88-2264; CONF-880669-12; ON: DE88014324
- Country of Publication:
- United States
- Language:
- English
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