Quasiparticle and excitonic gaps of one-dimensional carbon chains

Mostaani, Elaheh and Monserrat, Bartomeu and Drummond, Neil David and Lambert, Colin John (2016) Quasiparticle and excitonic gaps of one-dimensional carbon chains. Physical Chemistry Chemical Physics, 18 (22). pp. 14810-14821. ISSN 1463-9076

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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.

Item Type: Journal Article
Journal or Publication Title: Physical Chemistry Chemical Physics
Additional Information: © Royal Society of Chemistry 2016
Uncontrolled Keywords: /dk/atira/pure/subjectarea/asjc/1600/1606
Departments: Faculty of Science and Technology > Physics
ID Code: 78994
Deposited By: ep_importer_pure
Deposited On: 07 Apr 2016 12:18
Refereed?: Yes
Published?: Published
Last Modified: 13 Nov 2019 06:51
URI: https://eprints.lancs.ac.uk/id/eprint/78994

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