TheoreticalInvestigationonElectronicPropertiesofTopol-精选课件(公开).pptVIP

* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * Model for poly(para-phenylene) PPP: poly(para-phenylene) tight binding model with long range interaction Ohno potential U: onsite repulsion V: long range int. k-th optical excitation determined by the single-CI method electron-hole excitation from the Hartree-Fock ground state Electronic bands in oligomers Electronic bands for the number of phenyls: N=5 ● Periodic boundary ○ Moebius boundary ↑↑ Optical excitations Energy difference of the optical excitations is found between two boundary conditions. This could be observed for oligomers due to the sparse population in the wavenumber space. Optical absorption of poly(para-phenylene): periodic case Ring torsion angle: F=0° N=20: number of phenyl rings U=2.5t, V=1.3t: Coulomb interactions reported in K. Harigaya, J. Phys.: Condens. Matter 10, 7679 (1998). electric field E // x, y parallel with polymer axis E // z perpendicular to polymer axis sum of E // x, y, z unpolarized absorption Optical absorption of poly(para-phenylene): Moebius case 1 Ring torsion angle: F=180°/N uniform for all over the system (N=20: number of phenyl rings) electric field E // x, y E // z Mixing of absorption of E//z component of the periodic boundary case Optical absorption of poly(para-phenylene): Moebius case 2 Ring torsion angle: F=30° localized for five phenyl rings (N=20: total number of phenyls) electric field E // x E // y Mixing of absorption of E//z component of the periodic boundary case Smaller mixing of E//z component because of the localized torsions Mobius strip cyclacene, cyclic cyclacene, and linear strip Optimized Geometries C-N M?bius cyclic linear 1 1.290 1.445 distorted region 1.349 1.304 1.383 end part 2 1.305 1.403 1.349 1.322 1.359 3 1.297 1.384 nondistorted region 1.349 1.334 1.348 Non-end part 4 1.336 1.346 1.349 1.342 1.341 5 1.375 1.311 1.349 1.349 1.334 6 1.460 1.221 distorted region 1.349 1.360 1.322 end part 7 1.263 1.431 1