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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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Article information


Submitted
22 Dec 2015
Accepted
12 Apr 2016
First published
12 Apr 2016

Phys. Chem. Chem. Phys., 2016,18, 14810-14821
Article type
Paper
Author version available

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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