Studies of trans-polyacetylene chain using the first-principles density-functional theory

Jari Paloheimo, Juhani von Boehm

Research output: Contribution to journalArticleScientificpeer-review

Abstract

We report a self-consistent linear-combination-of-Gaussian-orbitals study of the dimerization of a single, infinite chain of trans-polyactylene using the first-principles density-functional theory in the local-density approximation. As the result we get a weakly dimerized ground state with a dimerization amplitude and stabilization energy of about 0.01 Å and 7 meV per dimer, respectively. The most essential contributions for lowering the total energy and forming the electron density difference between the single and double bonds in the dimerization come from the π valence states at the Brillouin zone boundaries making the results sensitive to the k sampling here. The dimerization tendency becomes partly or totally suppressed if minor amounts of electrons are removed from the π valence band edge.

Original languageEnglish
Pages (from-to)4443 - 4448
Number of pages6
JournalSynthetic Metals
Volume57
Issue number2-3
DOIs
Publication statusPublished - 1993
MoE publication typeA1 Journal article-refereed

Fingerprint

Polyacetylenes
Dimerization
polyacetylene
dimerization
Density functional theory
density functional theory
valence
Local density approximation
Valence bands
Brillouin zones
Dimers
Ground state
Carrier concentration
tendencies
Stabilization
stabilization
sampling
dimers
Sampling
orbitals

Cite this

Paloheimo, Jari ; Boehm, Juhani von. / Studies of trans-polyacetylene chain using the first-principles density-functional theory. In: Synthetic Metals. 1993 ; Vol. 57, No. 2-3. pp. 4443 - 4448.
@article{a2f7befce3f54c16a94769b263addcb0,
title = "Studies of trans-polyacetylene chain using the first-principles density-functional theory",
abstract = "We report a self-consistent linear-combination-of-Gaussian-orbitals study of the dimerization of a single, infinite chain of trans-polyactylene using the first-principles density-functional theory in the local-density approximation. As the result we get a weakly dimerized ground state with a dimerization amplitude and stabilization energy of about 0.01 {\AA} and 7 meV per dimer, respectively. The most essential contributions for lowering the total energy and forming the electron density difference between the single and double bonds in the dimerization come from the π valence states at the Brillouin zone boundaries making the results sensitive to the k sampling here. The dimerization tendency becomes partly or totally suppressed if minor amounts of electrons are removed from the π valence band edge.",
author = "Jari Paloheimo and Boehm, {Juhani von}",
year = "1993",
doi = "10.1016/0379-6779(93)90764-N",
language = "English",
volume = "57",
pages = "4443 -- 4448",
journal = "Synthetic Metals",
issn = "0379-6779",
publisher = "Elsevier",
number = "2-3",

}

Studies of trans-polyacetylene chain using the first-principles density-functional theory. / Paloheimo, Jari; Boehm, Juhani von.

In: Synthetic Metals, Vol. 57, No. 2-3, 1993, p. 4443 - 4448.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Studies of trans-polyacetylene chain using the first-principles density-functional theory

AU - Paloheimo, Jari

AU - Boehm, Juhani von

PY - 1993

Y1 - 1993

N2 - We report a self-consistent linear-combination-of-Gaussian-orbitals study of the dimerization of a single, infinite chain of trans-polyactylene using the first-principles density-functional theory in the local-density approximation. As the result we get a weakly dimerized ground state with a dimerization amplitude and stabilization energy of about 0.01 Å and 7 meV per dimer, respectively. The most essential contributions for lowering the total energy and forming the electron density difference between the single and double bonds in the dimerization come from the π valence states at the Brillouin zone boundaries making the results sensitive to the k sampling here. The dimerization tendency becomes partly or totally suppressed if minor amounts of electrons are removed from the π valence band edge.

AB - We report a self-consistent linear-combination-of-Gaussian-orbitals study of the dimerization of a single, infinite chain of trans-polyactylene using the first-principles density-functional theory in the local-density approximation. As the result we get a weakly dimerized ground state with a dimerization amplitude and stabilization energy of about 0.01 Å and 7 meV per dimer, respectively. The most essential contributions for lowering the total energy and forming the electron density difference between the single and double bonds in the dimerization come from the π valence states at the Brillouin zone boundaries making the results sensitive to the k sampling here. The dimerization tendency becomes partly or totally suppressed if minor amounts of electrons are removed from the π valence band edge.

U2 - 10.1016/0379-6779(93)90764-N

DO - 10.1016/0379-6779(93)90764-N

M3 - Article

VL - 57

SP - 4443

EP - 4448

JO - Synthetic Metals

JF - Synthetic Metals

SN - 0379-6779

IS - 2-3

ER -