Structural, electronic, and optical properties of polyacetylene from a total-energy local-density molecular-cluster approach

L. Ye, Arthur J Freeman, D. E. Ellis, B. Delley

Research output: Contribution to journalArticle

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Abstract

A self-consistent local-density total-energy molecular-cluster approach is used to study several fundamental structural, electronic and optical properties of trans- and cis-polyacetylene (PA). The use of extended basis sets in the linear combination of atomic orbitals (LCAO) representation and of accurate multipolar potential representations was found to be essential for obtaining accurate results. Chain clusters CnHn+2 with increasing n=8, 12, 16, and 20 were investigated in order to assure convergence of physical quantities of interest. The ground-state density of states, energy gaps, and binding energies are obtained and compared with experimental results and results of other calculations. A gap of 1.68 eV is obtained for the trans case and 1.74 eV for cis. $trans-PA is found to be a lower-energy state than cis-PA (by 0.10.2 eV per C2H2). Accompanying the Peierls transition from a metallic to semiconductor state, the dimerization energy is determined from optimized total-energy calculations on trans-PA to be about 0.020.03 eV/C2H2.

Original languageEnglish
Pages (from-to)6277-6284
Number of pages8
JournalPhysical Review B
Volume40
Issue number9
DOIs
Publication statusPublished - 1989

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Polyacetylenes
molecular clusters
polyacetylene
Electronic properties
Structural properties
Optical properties
optical properties
electronics
Dimerization
energy
dimerization
Binding energy
Electron energy levels
Ground state
Energy gap
binding energy
Semiconductor materials
orbitals
ground state

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Structural, electronic, and optical properties of polyacetylene from a total-energy local-density molecular-cluster approach. / Ye, L.; Freeman, Arthur J; Ellis, D. E.; Delley, B.

In: Physical Review B, Vol. 40, No. 9, 1989, p. 6277-6284.

Research output: Contribution to journalArticle

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AB - A self-consistent local-density total-energy molecular-cluster approach is used to study several fundamental structural, electronic and optical properties of trans- and cis-polyacetylene (PA). The use of extended basis sets in the linear combination of atomic orbitals (LCAO) representation and of accurate multipolar potential representations was found to be essential for obtaining accurate results. Chain clusters CnHn+2 with increasing n=8, 12, 16, and 20 were investigated in order to assure convergence of physical quantities of interest. The ground-state density of states, energy gaps, and binding energies are obtained and compared with experimental results and results of other calculations. A gap of 1.68 eV is obtained for the trans case and 1.74 eV for cis. $trans-PA is found to be a lower-energy state than cis-PA (by 0.10.2 eV per C2H2). Accompanying the Peierls transition from a metallic to semiconductor state, the dimerization energy is determined from optimized total-energy calculations on trans-PA to be about 0.020.03 eV/C2H2.

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