Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 22, Pages 14810-14821Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp07891a
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Funding
- Robinson College, Cambridge
- Cambridge Philosophical Society
- N8 consortium
- EPSRC [EP/K000225/1]
- EPSRC [EP/K000225/1, EP/K000209/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K000225/1, EP/K000209/1] Funding Source: researchfish
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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) angstrom 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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