Modeling energy transport in $\pi $-conjugated dendrimers containing triple bonds

ORAL

Abstract

An accurate, transferrable, and computational efficient adapted Su-Schrieffer-Heeger model Hamiltonian is developed to describe triple bonds in linear and fractal-dimensional $\pi $-conjugated systems. Chemical accuracy in the computed optical gaps is found for the cases of poly-(thiophene-ethynylene) and ploy-phenylacetylene of arbitrary lengths, with all errors less than 3{\%} as compared to existing UV-visible adsorption spectra. The computed exciton migration processes in the phenylacetylene dendrimers indicates that such conjugated Bethe tree structures are efficient energy transduction funnels.

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Authors

  • Pak Kau Lim

    Department of Mechanical Engineering and Division of Materials Science and Engineering, Boston University

  • Yongwoo Shin

    Boston University, Department of Mechanical Engineering and Division of Materials Science and Engineering, Boston University, Division of Materials Science and Engineering, Boston University

  • Xi Lin

    Boston University, Department of Mechanical Engineering and Division of Materials Science and Engineering, Boston University, Department of Mechanical Engineering, Boston University, Division of Materials Science and Engineering, Boston University