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Polyacetylene

Shirakawa H, Nobel Lecture: The discovery of polyacetylene film - the dawning of an era of conducting polymers, RMP 73, 713 (2001)

Heeger A J, Kivelson S, Schrieffer J R, Su W P, Solitons in conducting polymers, RMP 60, 781 (1988)

Roth S, Bleier H, Solitons in polyacetylene, AP 36, 385 (1987)

J C W Chien, Polyacetylene: Chemistry, Physics, and Material Science (AP, 1984)


Longuet-Higgins H C, Salem L, The alternation of bond lengths in long conjugated chain molecules, Proc R Soc London A251, 172 (1959)

Atomic structure

S Wang, Q Sun, O Groning etal, On-surface synthesis and characterization of individual polyacetylene chains, Nat Chem 11, 924 (2019)

C M Zicovich-Wilson, B Kirtman, B Civalleric, A Ramirez-Solis, Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms, PCCP 12, 3289 (2010)

Q Zhu, J E Fischer, R Zuzok, S Roth, Crystal structure of polyacetylene revisited: an X-ray study, Solid State Comm 83, 179 (1992)

G Perego, G Lugli, U Pedretti, M Cesari, X-Ray investigation on highly oriented polyacetylene, Makromol Chem 189, 2657 (1988) – cif

C S Yannoni, T C Clarke, Molecular geometry of cis- and trans-polyacetylene by nutation NMR spectroscopy, PRL 51, 1191 (1983)

Lattice dynamics

A Painelli, L Del Freo, A Girlando, Z G Soos, Polyacetylene oligomers: p-electron fluctuations, vibrational intensities, and soliton confinement, PRB 60, 8129 (1999)

C Q Wu, R T Fu, Z Q Li, Y Kawazoe, An ab initio approach to phonon spectrum of trans-polyacetylene, JPC 9, L351 (1997)

B Champagne, E Deumens, Y Ohrn, Vibrations and soliton dynamics of positively charged polyacetylene chains, JCP 107, 5433 (1997)

E Ehrenfreund, Z Vardeny, O Brafman, B Horovitz, Amplitude and phase modes in trans-polyacetylene: Resonant Raman scattering and induced infrared activity, PRB 36, 1535 (1987)

Electronic properties

Криничный В И, Релаксация и динамика носителей заряда в органических полимерных полупроводниках. Полиацетилен, ФТТ 39, 3 (1997)

Semiempirical calculations

Mori Y, Sliding of soliton lattice and atomic vibration in trans-polyacetylene, Japan J Appl Phys 45, 497 (2006)

Tretiak S, Saxena A, Martin R L, Bishop A R, Photoexcited breathers in conjugated polyenes: An excited-state molecular dynamics study, PNAS 100, 2185 (2003)

Geskin V M, Bredas J L, Evolution of the third-order molecular polarizability in polyenes: A local view from atomic charge derivatives, JCP 109, 6163 (1998)

Ab-initio calculations

L Tenti, E Giner, J P Malrieu, C Angeli, Strongly localized approaches for delocalized systems. I. Ground state of linear polyenes, CTC 1116, 102 (2017)

M Pinheiro, M J Caldas, P Rinke, V Blum, M Scheffler, Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach, PRB 92, 195134 (2015)

M Barborini, L Guidoni, Ground state geometries of polyacetylene chains from many-particle quantum mechanics, JCTC 11, 4109 (2015)

W A Shelton, E Apra, B G Sumpter, A Saraiva-Souza, A G Souza Filho, J Del Nero, V Meunier, Theory of zwitterionic molecular-based organic magnets, CPL 511, 294 (2011)

C Angeli, M Pastore, The lowest singlet states of octatetraene revisited, JCP 134, 184302 (2011)

Ramirez-Solis A, Kirtman B, Bernal-Jaquez R, Zicovich-Wilson C M, Periodic density functional theory calculations for Na-doped quasi-one-dimensional polyacetylene chains, JPCC 112, 9493 (2008)

Lin X, Li J, Forst C J, Yip S, Multiple self-localized electronic states in trans-polyacetylene, PNAS 103, 8943 (2006)

Vilela A F, Gargano R, Silva G M, Linking model Hamiltonians to ab initio and semiempirical methods in descriptions of impurities in conjugated polymers, IJQC 103, 537 (2005)

Monev V, Spassova M, Champagne B, Charge distributions in polyacetylene chains containing a positively charged defect, IJQC 104, 354 (2005)

Jacquemin D, Perpete E A, Ciofini I, Adamo C, Assessment of recently developed density functional approaches for the evaluation of the bond length alternation in polyacetylene, CPL 405, 376 (2005)

Tiago M L, Rohlfing M, Louie S G, Bound excitons and optical properties of bulk trans-polyacetylene, PRB 70, 193204 (2004)

Pino R, Scuseria G E, Laplace-transformed diagonal Dyson correction to quasiparticle energies in periodic systems, JCP 121, 2553 (2004)

Champagne B, Spassova M, Structural properties of doped polyacetylene chains: a comparative theoretical investigation using Hartree-Fock, Moller-Plesset second-order perturbation theory, and density functional theory approaches, PCCP 6, 3167 (2004)

Hutchison G R, Zhao Y, Delley B, Freeman A J, Ratner M A, Marks T J, Electronic structure of conducting polymers: Limitations of oligomer extrapolation approximations and effects of heteroatoms, PRB 68, 035204 (2003)

Bally T, Hrovat D A, Borden W T, Attempts to model neutral solitons in polyacetylene by ab initio and density functional methods. The nature of the spin distribution in polyenyl radicals, PCCP 2, 3363 (2000)

Garavelli M, Smith B R, Bearpark M J, Bernardi F, Olivucci M, Robb M A, Relaxation paths and dynamics of photoexcited polyene chains: evidence for creation and annihilation of neutral soliton pairs, JACS 122, 5568 (2000)

Ye L, Freeman A J, Ellis D E, Delley B, Electronic structure of kink and kink-antikink defects in polyacetylene, PRB 40, 6285 (1989)

Suhai S, Quasiparticle energy-band structures in semiconducting polymers: Correlation effects on the band gap in polyacetylene, PRB 27, 3506 (1983)

Experiment

Luer L, Manzoni C, Cerullo G, Lanzani G, Vardeny Z V, Intra-chain exciton generation by charge recombination in substituted polyacetylenes, CPL 444, 61 (2007)

Young C L, Dalton L R, Robinson B H, Kwiram A L, Proton ENDOR studies of soliton wave functions and dynamics in polyacetylenes, JPCB 108, 8682 (2004)

Korovyanko O J, Gontia I I, Vardeny Z V, Masuda T, Yoshino K, Ultrafast dynamics of excitons and solitons in disubstituted polyacetylene, PRB 67, 035114 (2003)

Kobayashi T, Saito T, Adachi S, Sub-5-fs real-time spectroscopy of several molecular systems, J Lumin 102, 722 (2003)

Miranda P B, Moses D, Heeger A J, Excitation spectrum for ultrafast photogeneration of charged solitons in polyacetylene, PRB 66, 125202 (2002)

Chen X, Deng W, ChenQ, Carrier transport in highly doped polyacetylene, Solid State Comm 103, 259 (1997)

Tang J, Norris J R, Shirakawa H, EPR lineshape analysis of one-dimensional soliton diffusion in trans-polyacetylene, J Phys Chem Solids 58, 475 (1997)

Kass H, Hofer P, Grupp A, Kahol P K, Weizenhofer R, Wegner G, Mehring M, Electron spin delocalization in Feast-type (Durham route) polyacetylene: pulsed ENDOR investigations, Europhys Lett 4, 947 (1987)