ON TRAPPING OF PHASE KINKS IN POLYACETYLENE.

M. Kertesz, P. Surján

Research output: Contribution to journalArticle

Abstract

A microscopic mechanism for trapping of solitons in polyacetylene is given. Molecular orbital calculations with full geometry optimization using semi-empirical tight-binding Hamiltonian for finite chain indicate that the neutral spin-carrying phase kink is attracted by an energy on the mev scale to carbon atoms having a non-hydrogen side-group in accordance with recent magnetic resonance experiments. The oxygen induced trapping of the spins is also discussed.

Original languageEnglish
Pages (from-to)341-348
Number of pages8
JournalMolecular Crystals and Liquid Crystals
Volume77
Issue number1-4
Publication statusPublished - Dec 1981

Fingerprint

Polyacetylenes
Hamiltonians
Orbital calculations
polyacetylene
Molecular orbitals
Magnetic resonance
Solitons
Carbon
trapping
Oxygen
Atoms
Geometry
magnetic resonance
molecular orbitals
solitary waves
Experiments
optimization
carbon
oxygen
geometry

ASJC Scopus subject areas

  • Engineering(all)

Cite this

ON TRAPPING OF PHASE KINKS IN POLYACETYLENE. / Kertesz, M.; Surján, P.

In: Molecular Crystals and Liquid Crystals, Vol. 77, No. 1-4, 12.1981, p. 341-348.

Research output: Contribution to journalArticle

@article{9dfd692446ee4cabb8f503c883f8c520,
title = "ON TRAPPING OF PHASE KINKS IN POLYACETYLENE.",
abstract = "A microscopic mechanism for trapping of solitons in polyacetylene is given. Molecular orbital calculations with full geometry optimization using semi-empirical tight-binding Hamiltonian for finite chain indicate that the neutral spin-carrying phase kink is attracted by an energy on the mev scale to carbon atoms having a non-hydrogen side-group in accordance with recent magnetic resonance experiments. The oxygen induced trapping of the spins is also discussed.",
author = "M. Kertesz and P. Surj{\'a}n",
year = "1981",
month = "12",
language = "English",
volume = "77",
pages = "341--348",
journal = "Molecular Crystals and Liquid Crystals",
issn = "0026-8941",
publisher = "Taylor and Francis Ltd.",
number = "1-4",

}

TY - JOUR

T1 - ON TRAPPING OF PHASE KINKS IN POLYACETYLENE.

AU - Kertesz, M.

AU - Surján, P.

PY - 1981/12

Y1 - 1981/12

N2 - A microscopic mechanism for trapping of solitons in polyacetylene is given. Molecular orbital calculations with full geometry optimization using semi-empirical tight-binding Hamiltonian for finite chain indicate that the neutral spin-carrying phase kink is attracted by an energy on the mev scale to carbon atoms having a non-hydrogen side-group in accordance with recent magnetic resonance experiments. The oxygen induced trapping of the spins is also discussed.

AB - A microscopic mechanism for trapping of solitons in polyacetylene is given. Molecular orbital calculations with full geometry optimization using semi-empirical tight-binding Hamiltonian for finite chain indicate that the neutral spin-carrying phase kink is attracted by an energy on the mev scale to carbon atoms having a non-hydrogen side-group in accordance with recent magnetic resonance experiments. The oxygen induced trapping of the spins is also discussed.

UR - http://www.scopus.com/inward/record.url?scp=0019694735&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0019694735&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0019694735

VL - 77

SP - 341

EP - 348

JO - Molecular Crystals and Liquid Crystals

JF - Molecular Crystals and Liquid Crystals

SN - 0026-8941

IS - 1-4

ER -