Density-functional study of the metallic state of trans-polyacetylene

Jari Paloheimo, Juhani von Boehm

Research output: Contribution to journalArticleScientificpeer-review

3 Citations (Scopus)

Abstract

The dimerization of trans-polyacetylene is studied as a function of doping, using a self-consistent density-functional calculation in the local-density approximation. The dimerization becomes suppressed at a concentration y = yc ≠ 0.04 (0.03) extra holes (electrons) per CH unit. The results demonstrate the importance of the π electron states at the Brillouin zone boundaries for lowering the total energy and forming the electron density difference between the single and double bonds, and suggest an undimerized metallic state at higher doping levels y >yc.
Original languageEnglish
Pages (from-to)487 - 491
Number of pages5
JournalSolid State Communications
Volume87
Issue number5
DOIs
Publication statusPublished - 1993
MoE publication typeA1 Journal article-refereed

Fingerprint

Polyacetylenes
Dimerization
polyacetylene
dimerization
Doping (additives)
Local density approximation
electron states
Brillouin zones
Electron energy levels
Density functional theory
Carrier concentration
methylidyne
Electrons
approximation
energy

Cite this

Paloheimo, Jari ; Boehm, Juhani von. / Density-functional study of the metallic state of trans-polyacetylene. In: Solid State Communications. 1993 ; Vol. 87, No. 5. pp. 487 - 491.
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Density-functional study of the metallic state of trans-polyacetylene. / Paloheimo, Jari; Boehm, Juhani von.

In: Solid State Communications, Vol. 87, No. 5, 1993, p. 487 - 491.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Density-functional study of the metallic state of trans-polyacetylene

AU - Paloheimo, Jari

AU - Boehm, Juhani von

PY - 1993

Y1 - 1993

N2 - The dimerization of trans-polyacetylene is studied as a function of doping, using a self-consistent density-functional calculation in the local-density approximation. The dimerization becomes suppressed at a concentration y = yc ≠ 0.04 (0.03) extra holes (electrons) per CH unit. The results demonstrate the importance of the π electron states at the Brillouin zone boundaries for lowering the total energy and forming the electron density difference between the single and double bonds, and suggest an undimerized metallic state at higher doping levels y >yc.

AB - The dimerization of trans-polyacetylene is studied as a function of doping, using a self-consistent density-functional calculation in the local-density approximation. The dimerization becomes suppressed at a concentration y = yc ≠ 0.04 (0.03) extra holes (electrons) per CH unit. The results demonstrate the importance of the π electron states at the Brillouin zone boundaries for lowering the total energy and forming the electron density difference between the single and double bonds, and suggest an undimerized metallic state at higher doping levels y >yc.

U2 - 10.1016/0038-1098(93)90803-U

DO - 10.1016/0038-1098(93)90803-U

M3 - Article

VL - 87

SP - 487

EP - 491

JO - Solid State Communications

JF - Solid State Communications

SN - 0038-1098

IS - 5

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