Connection among Raman wavenumbers, bond length alternation and energy gap in polyynes

Authors

  • Alberto Milani,

    Corresponding author
    1. Politecnico di Milano, Dip. di Chimica, Materiali e Ingegneria Chimica “G. Natta”, Piazza Leonardo da Vinci 32, I-20133 Milano, Italy
    2. INSTM UdR Milano, Milano, Italy
    • Politecnico di Milano, Dip. di Chimica, Materiali e Ingegneria Chimica “G. Natta”, Piazza Leonardo da Vinci 32, I-20133 Milano, Italy.
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  • Matteo Tommasini,

    1. Politecnico di Milano, Dip. di Chimica, Materiali e Ingegneria Chimica “G. Natta”, Piazza Leonardo da Vinci 32, I-20133 Milano, Italy
    2. INSTM UdR Milano, Milano, Italy
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  • Giuseppe Zerbi

    1. Politecnico di Milano, Dip. di Chimica, Materiali e Ingegneria Chimica “G. Natta”, Piazza Leonardo da Vinci 32, I-20133 Milano, Italy
    2. INSTM UdR Milano, Milano, Italy
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Abstract

A theoretical model based on Hückel theory is presented and applied to the infinite linear carbon chain. The effect of Peierls distortion, π-electron confinement and electron–phonon coupling are interpreted on the basis of measurable parameters such as bond length alternation, electronic gap and Raman wavenumbers. A diagram is presented where the correlation among these quantities is shown on the basis of the model adopted. The effect of π-electron confinement on experimental data can be directly evaluated, and insights on the physical properties of these materials can be derived. Copyright © 2009 John Wiley & Sons, Ltd.

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