Interchain coupling and 3D modeling of trans-polyacetylene

Conference · Wed Jan 01 04:00:00 EST 1992

OSTI ID:7183027

Bronold, F; Saxena, A; Bishop, A R

In spite of the success of the SSH model for trans-polyacetylene in interpreting many experimental results (e.g. optical and magnetic properties) there remain some aspects of the real material which are outside the scope of the simple 1D model. Especially ordering phenomena of doped and undoped trans-polyacetylene as well as transport properties (e.g. electronic and thermal conductivity) are beyond a 1D description. There are many attempts to construct a transport theory for this novel class of materials using solitons or polaxons as the basic ingredients. But so far it is not yet clear whether these typical 1D excitations still exist in crystalline transpolyacetylene. Therefore, to clarify the role which intrinsic self-localized nonlinear excitations characteristic of 1D models play in the bulk (3D) material, we study the stability of a polaronic excitation against interchain coupling. As a preliminary step we consider first two coupled t-(CH){sub x}-chains where the {pi}-electrons are allowed to hop from one chain to the other. Then we introduce a 3D generalization of the SSH model and study a polaron in a 3D crystalline environment.

• Research Organization: Los Alamos National Lab., NM (United States)
• Sponsoring Organization: DOE; USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 7183027
• Report Number(s): LA-UR-92-2320; CONF-9205229--1; ON: DE92018921
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606 -- Other Materials-- Physical Properties-- (1992-)
664400* -- Experimentally Derived Information on Atomic & Molecular Properties-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ACETYLENE
ALKYNES
COUPLING
HAMILTONIANS
HYDROCARBONS
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
NONLINEAR PROBLEMS
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
POLARONS
QUANTUM OPERATORS
QUASI PARTICLES
SOLITONS
THERMAL CONDUCTIVITY
THERMODYNAMIC PROPERTIES
THREE-DIMENSIONAL CALCULATIONS
TRANSPORT THEORY