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Quasiparticle and excitonic gaps of one-dimensional carbon chains

Research output: Contribution to Journal/MagazineJournal articlepeer-review

<mark>Journal publication date</mark>14/06/2016
<mark>Journal</mark>Physical Chemistry Chemical Physics
Issue number22
Number of pages12
Pages (from-to)14810-14821
Publication StatusPublished
Early online date12/04/16
<mark>Original language</mark>English


We report diffusion quantum Monte Carlo (DMC) calculations of the quasiparticle and excitonic gaps of hydrogen-terminated oligoynes and 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.

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© Royal Society of Chemistry 2016