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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Multiple self-localized electronic states in trans-polyacetylene
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Multiple self-localized electronic states in trans-polyacetylene

机译：反式聚乙炔中的多个自定电子态

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摘要

Electronic structure calculations on a conjugated polymer chain by Hartree-Fock and density functional theory show a sequence of self-localized states, which stand in contrast to the single self-localized soliton state described by the Su-Schrieffer-Heeger model Hamiltonian. An extended Hubbard model, which treats electron-electron interactions up to second neighbors, is constructed to demonstrate that the additional states arise from a strong band-bending effect due to the presence of localized electric fields of charged solitons. We suggest the optical response of these electronic states may be associated with the near-edge oscillations observed in photo-induced absorption spectra. Our calculations indicate further that in the presence of counterions, the additional localized states continue to exist. Implications regarding soliton mobility and high-resolution ion sensing are briefly discussed.
机译：通过Hartree-Fock和密度泛函理论对共轭聚合物链的电子结构计算显示了一系列自定位态，这与Su-Schrieffer-Heeger模型哈密顿量所描述的单个自定位孤子态形成对比。构造了一个扩展的哈伯德模型，该模型处理直至第二邻居的电子-电子相互作用，以证明由于带电孤子的局部电场的存在，附加态是由强的带弯曲效应引起的。我们建议这些电子状态的光学响应可能与在光诱导吸收光谱中观察到的近边缘振荡有关。我们的计算进一步表明，在存在抗衡离子的情况下，其他局部状态仍然存在。简要讨论了关于孤子迁移率和高分辨率离子感测的含义。

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