Density-functional study of the dimerization of transpolyacetylene

Jari Paloheimo, Juhani von Boehm

Research output: Contribution to journalOther journal contributionScientific

20 Citations (Scopus)

Abstract

We report a self-consistent linear-combination-of-Gaussian-orbitals study of the dimerization of a single, infinite chain of trans-polyacetylene using the first-principles density-functional theory in the local-density approximation.
As a result we get a dimerized ground state with a dimerization amplitude and stabilization energy of about 0.01 Å and 7 meV per dimer, respectively.
The local exchange-correlation energy favors dimerization significantly. The total energy is found to be extremely sensitive to the k sampling at the Brillouin-zone boundaries for small dimerization amplitudes.
Original languageEnglish
Pages (from-to)4304-4307
JournalPhysical Review B: Condensed Matter
Volume46
Issue number7
DOIs
Publication statusPublished - 1992
MoE publication typeB1 Article in a scientific magazine

Fingerprint

Dimerization
dimerization
Polyacetylenes
Local density approximation
polyacetylene
Brillouin zones
Dimers
Ground state
Density functional theory
energy
Stabilization
stabilization
sampling
dimers
Sampling
density functional theory
orbitals
ground state
approximation

Cite this

Paloheimo, Jari ; von Boehm, Juhani. / Density-functional study of the dimerization of transpolyacetylene. In: Physical Review B: Condensed Matter. 1992 ; Vol. 46, No. 7. pp. 4304-4307.
@article{8efb53e6a8054652bb9ea29d1e6c7477,
title = "Density-functional study of the dimerization of transpolyacetylene",
abstract = "We report a self-consistent linear-combination-of-Gaussian-orbitals study of the dimerization of a single, infinite chain of trans-polyacetylene using the first-principles density-functional theory in the local-density approximation. As a result we get a dimerized ground state with a dimerization amplitude and stabilization energy of about 0.01 {\AA} and 7 meV per dimer, respectively. The local exchange-correlation energy favors dimerization significantly. The total energy is found to be extremely sensitive to the k sampling at the Brillouin-zone boundaries for small dimerization amplitudes.",
author = "Jari Paloheimo and {von Boehm}, Juhani",
note = "Project code: PUO1015",
year = "1992",
doi = "10.1103/PhysRevB.46.4304",
language = "English",
volume = "46",
pages = "4304--4307",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "7",

}

Density-functional study of the dimerization of transpolyacetylene. / Paloheimo, Jari; von Boehm, Juhani.

In: Physical Review B: Condensed Matter, Vol. 46, No. 7, 1992, p. 4304-4307.

Research output: Contribution to journalOther journal contributionScientific

TY - JOUR

T1 - Density-functional study of the dimerization of transpolyacetylene

AU - Paloheimo, Jari

AU - von Boehm, Juhani

N1 - Project code: PUO1015

PY - 1992

Y1 - 1992

N2 - We report a self-consistent linear-combination-of-Gaussian-orbitals study of the dimerization of a single, infinite chain of trans-polyacetylene using the first-principles density-functional theory in the local-density approximation. As a result we get a dimerized ground state with a dimerization amplitude and stabilization energy of about 0.01 Å and 7 meV per dimer, respectively. The local exchange-correlation energy favors dimerization significantly. The total energy is found to be extremely sensitive to the k sampling at the Brillouin-zone boundaries for small dimerization amplitudes.

AB - We report a self-consistent linear-combination-of-Gaussian-orbitals study of the dimerization of a single, infinite chain of trans-polyacetylene using the first-principles density-functional theory in the local-density approximation. As a result we get a dimerized ground state with a dimerization amplitude and stabilization energy of about 0.01 Å and 7 meV per dimer, respectively. The local exchange-correlation energy favors dimerization significantly. The total energy is found to be extremely sensitive to the k sampling at the Brillouin-zone boundaries for small dimerization amplitudes.

U2 - 10.1103/PhysRevB.46.4304

DO - 10.1103/PhysRevB.46.4304

M3 - Other journal contribution

VL - 46

SP - 4304

EP - 4307

JO - Physical Review B

JF - Physical Review B

SN - 2469-9950

IS - 7

ER -