Importance of chain-chain interactions on the band gap of trans-polyacetylene as predicted by second-order perturbation theory.
We employ the Laplace-transformed second-order Moller-Plesset perturbation theory for periodic systems in its atomic orbital basis formulation to determine the geometric structure and band gap of interacting polyacetylene chains. We have studied single, double, and triple chains, and also two-dimensional crystals. We estimate from first principles the equilibrium interchain distance and setting angle, along with binding energy between trans-polyacetylene chains due to dispersion interactions. The dependence of the correlation corrected quasiparticle band gap on the intrachain and interchain geometric parameters is studied, obtaining that the gap of the compound structures is substantially reduced with respect to the single chain polymer.
Pino
Ramiro
R
Department of Chemistry, Rice University, Houston, TX 77005-1892, USA. rpino@rice.edu
Scuseria
Gustavo E
GE