A theoretical model based on Hueckel theory is presented and applied to the infinite linear carbon chain. The effect of Peierls distortion, pi-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 pi-electron confinement on experimental data can be directly evaluated, and insights on the physical properties of these materials can be derived.

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

MILANI, ALBERTO;TOMMASINI, MATTEO MARIA SAVERIO;ZERBI, GIUSEPPE
2009-01-01

Abstract

A theoretical model based on Hueckel theory is presented and applied to the infinite linear carbon chain. The effect of Peierls distortion, pi-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 pi-electron confinement on experimental data can be directly evaluated, and insights on the physical properties of these materials can be derived.
2009
linear carbon chains; Hueckel theory; electron–phonon coupling; Raman spectroscopy; pi-electron confinement
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/544018
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