Dft Calculation Of Trans-polyacetylene Charged Excited

During last ten years, light-emitting diodes and electrochemical cells, display panels, photovoltaic cells, photodetectors, transistors, lightemitting field-effect transistors, biosensors, imaging devices, solid-state lasers and spin valves have attracted much comprehensive attention recently because of their applied foreground. Recently, numerous breakthroughes have been made in conductance and optics characters of polymers.In conclusion, using all-electron DFT method, tra^n-polyacetylene (tPA) has been chosen because of its status as an extensively studied model polymer. We have calculated the configurations of C₁₂₀H₁₂₂^n- and C121H123^n- (n=1,5) as a function of electric quantity. The results are as follows: (1) there is no polaron formed in C121H123^n- ( 0≤n≤5, unit is e), but only soliton-like and soliton-like lattice; the functional relation between n ( electric quantity) and n s(the number of excitations) is described as ns = 2×Int(n /2) +1 (Int(n/2) means taking the integer of n/2); (2) for C₁₂₀H₁₂₂^n- ( 0≤n≤5), when n is odd, only one polaron-like forms in the middle of the chain, other excitations are soliton-likes; when n is even, all excitations are soliton-likes. The number of excitations is ns = n; (3) the calculation results indicate that soliton-like lattice with a spin of zero forms in C₁₂₀H₁₂₂^4- and C₁₂₁H₁₂₃(2⁵)-; (4) both neutral and charged excitations are weakly localizable.Compared with polaron-like, soliton-likes are well localizable. All the calculated results provide a further understanding of electron-phonon interactions and electron-electron interactions in excitations of charged trans-polyacetylene at all-electron density functional theory level.