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:
?? physics and astronomy(all)physical and theoretical chemistry ??
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Deposited On:
07 Apr 2016 12:18
Last Modified:
03 May 2024 23:53