Localized electrons and phonons in branched polyacetylene molecules

Аннотация

The electronic and vibrational characteristics of a Y splitter based on trans-polyacetylene molecular chains are studied using the density functional method. It is shown that the localized electronic states are formed at the branching point. Their energy is determined by the mutual orientation and length of the branches. The Raman-active localized vibrational modes are present in a phonon spectrum of a splitter. The intensity of the fundamental oscillation is determined by the maximum length of the linear conjugated fragment of a splitter.