Abstract :
Results of first-principles, density-functional calculations on infinite, periodic, isolated chains of different structures of (C2HnCl4−n)x polymers (n = 0−4) are reported. In particular, it is discussed whether the periodic substitution of one or more hydrogen (chlorine) atoms in polyethylene (polytetrachloroethylene) bychlorine (hydrogen) atoms leads to an increased localization of the electrons that can be observed experimentally. We therefore report theoretical predictions of valence electron densities in position and momentum spaces, that can be studied using X-ray, and Compton or (e, 2e) scattering experiments, respectively, as well as of band structures, densities of states, and joint densities of states that can be studied with various optical techniques.
