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Quasiparticle and excitonic gaps of one-dimensional carbon chains

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Quasiparticle and excitonic gaps of one-dimensional carbon chains. / Mostaani, Elaheh; Monserrat, Bartomeu; Drummond, Neil David et al.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 22, 14.06.2016, p. 14810-14821.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Mostaani, E, Monserrat, B, Drummond, ND & Lambert, CJ 2016, 'Quasiparticle and excitonic gaps of one-dimensional carbon chains', Physical Chemistry Chemical Physics, vol. 18, no. 22, pp. 14810-14821. https://doi.org/10.1039/C5CP07891A

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Vancouver

Mostaani E, Monserrat B, Drummond ND, Lambert CJ. Quasiparticle and excitonic gaps of one-dimensional carbon chains. Physical Chemistry Chemical Physics. 2016 Jun 14;18(22):14810-14821. Epub 2016 Apr 12. doi: 10.1039/C5CP07891A

Author

Mostaani, Elaheh ; Monserrat, Bartomeu ; Drummond, Neil David et al. / Quasiparticle and excitonic gaps of one-dimensional carbon chains. In: Physical Chemistry Chemical Physics. 2016 ; Vol. 18, No. 22. pp. 14810-14821.

Bibtex

@article{1e870d445e414a0d8236014cd67329a0,
title = "Quasiparticle and excitonic gaps of one-dimensional carbon chains",
abstract = "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) {\AA} 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. ",
author = "Elaheh Mostaani and Bartomeu Monserrat and Drummond, {Neil David} and Lambert, {Colin John}",
note = "{\textcopyright} Royal Society of Chemistry 2016",
year = "2016",
month = jun,
day = "14",
doi = "10.1039/C5CP07891A",
language = "English",
volume = "18",
pages = "14810--14821",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "22",

}

RIS

TY - JOUR

T1 - Quasiparticle and excitonic gaps of one-dimensional carbon chains

AU - Mostaani, Elaheh

AU - Monserrat, Bartomeu

AU - Drummond, Neil David

AU - Lambert, Colin John

N1 - © Royal Society of Chemistry 2016

PY - 2016/6/14

Y1 - 2016/6/14

N2 - 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.

AB - 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.

U2 - 10.1039/C5CP07891A

DO - 10.1039/C5CP07891A

M3 - Journal article

VL - 18

SP - 14810

EP - 14821

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 22

ER -