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Issue 2, 2009
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Energetics of linear carbon chains in one-dimensional restricted environment

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Abstract

The energetics of even and odd linear Cncarbon chain clusters are investigated by hybrid density functional theory (DFT) calculations. These molecular species are especially interesting due to their recent observation inside carbon nanotubes by polarized resonant Raman spectroscopy and high-resolution transmission electron microscopy (HRTEM) by different research groups. Neutral, anionic and dianionic carbon chains were studied with sizes up to n= 75, although most presented calculations are limited to n≤ 24. Aggregation into longer chains is favored for neutral and anionic chains of any size. The barrier to aggregation of 2Cn↔ C2n is of the order of 40–20 kcal mol−1, which gradually decreases with increasing chain size, n. These barriers can be overcome during the high temperature synthesis or annealing conditions, but not when cooled down for the HRTEM and Raman experiments. Therefore, in addition to the already observed long chains also shorter chains should be observable under appropriate conditions inside carbon nanotubes.

Graphical abstract: Energetics of linear carbon chains in one-dimensional restricted environment

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Publication details

The article was received on 24 Jul 2008, accepted on 30 Sep 2008 and first published on 06 Nov 2008


Article type: Paper
DOI: 10.1039/B812635F
Phys. Chem. Chem. Phys., 2009,11, 425-430

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    Energetics of linear carbon chains in one-dimensional restricted environment

    M. Kertesz and S. Yang, Phys. Chem. Chem. Phys., 2009, 11, 425
    DOI: 10.1039/B812635F

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