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Issue 22, 2016
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Quasiparticle and excitonic gaps of one-dimensional carbon chains

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Abstract

We report diffusion quantum Monte Carlo (DMC) calculations of the quasiparticle and excitonic gaps of hydrogen-terminated oligoynes and extended polyyne. The electronic gaps are found to be very sensitive to the atomic structure in these systems. We have therefore optimised the geometry of polyyne by directly minimising the DMC energy with respect to the lattice constant and the Peierls-induced carbon–carbon bond-length alternation. We find the bond-length alternation of polyyne to be 0.136(2) Å and the excitonic and quasiparticle gaps to be 3.30(7) and 3.4(1) eV, respectively. The DMC zone-centre longitudinal optical phonon frequency of polyyne is 2084(5) cm−1, which is consistent with Raman spectroscopic measurements for large oligoynes.

Graphical abstract: Quasiparticle and excitonic gaps of one-dimensional carbon chains

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Publication details

The article was received on 22 Dec 2015, accepted on 12 Apr 2016 and first published on 12 Apr 2016


Article type: Paper
DOI: 10.1039/C5CP07891A
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2016,18, 14810-14821
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    Quasiparticle and excitonic gaps of one-dimensional carbon chains

    E. Mostaani, B. Monserrat, N. D. Drummond and C. J. Lambert, Phys. Chem. Chem. Phys., 2016, 18, 14810
    DOI: 10.1039/C5CP07891A

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