నైరూప్య

First-principles study of Trans-Polyacetylene

H.R.Sreepad

First-principles calculations based on Density Functional Theory has been employed to simulate the structure of Trans-Polyacetylene with two monomers per unit cell and also with four monomers per unit cell. Structural parameters have been measured. Electron density of states, dielectric constant and phonon modes have been computed in both cases and the results have been reported in the present paper. Calculation of the electronic component of dielectric constant along different directions indicates that the conformation having four monomers per unit cell is not that stable as compared to the conformation with two monomers per unit cell