Density-functional study of the dimerization of transpolyacetylene

Jari Paloheimo, Juhani von Boehm

Research output: Contribution to journalOther journal contributionScientific

22 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

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