Optical characterization of ground states of polyacene

Article

关键词: SOLITON EXCITATIONS;    BOND LENGTHS;    CHAIN;    POLYACETYLENE;    ABSORPTION;    GRAPHENE;    CONFINEMENT;    TRANSISTORS;    ALTERNATION;    MOLECULES;   

DOI  :  10.1103/PhysRevB.78.235205

来源: SCIE

【 摘 要 】

We investigate the ground-state properties of polyacene in terms of an extended Peierls-Hubbard Hamiltonian with particular emphasis on its structural instability of two types: double bonds in a cis pattern and those in a trans pattern. Calculating the polarized optical conductivity spectra within and beyond the Hartree-Fock scheme, we reveal a striking contrast between the cis and trans configurations. The two Peierls-distorted states are almost degenerate in their energetics but quite distinct in their optics.

【 授权许可】

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