Home > Research > Publications & Outputs > Quasiparticle and excitonic gaps of one-dimensi...

Electronic data

  • c5cp07891a

    Rights statement: © Royal Society of Chemistry 2016

    Accepted author manuscript, 2.37 MB, PDF document

    Available under license: CC BY-NC: Creative Commons Attribution-NonCommercial 4.0 International License

Links

Text available via DOI:

View graph of relations

Quasiparticle and excitonic gaps of one-dimensional carbon chains

Research output: Contribution to journalJournal article

Published
<mark>Journal publication date</mark>14/06/2016
<mark>Journal</mark>Physical Chemistry Chemical Physics
Issue number22
Volume18
Number of pages12
Pages (from-to)14810-14821
Publication statusPublished
Early online date12/04/16
Original languageEnglish

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) 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.

Bibliographic note

© Royal Society of Chemistry 2016