Density functional theory (DFT) was used to predict the observed strains resulting from charge injection in doped trans-polyacetylene guest-host materials using VASP, a DFT solid state program employing ultrasoft pseudopotentials, and plane wave basis sets. Calculations on three types of models were presented, using optimized and nonoptimized interchain distances and "generic" models.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry