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 language | English |
|---|---|
| Pages (from-to) | 6277-6284 |
| Number of pages | 8 |
| Journal | Physical Review B |
| Volume | 40 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - 1989 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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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 journal › Article
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TY - JOUR
T1 - Structural, electronic, and optical properties of polyacetylene from a total-energy local-density molecular-cluster approach
AU - Ye, L.
AU - Freeman, Arthur J
AU - Ellis, D. E.
AU - Delley, B.
PY - 1989
Y1 - 1989
N2 - 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.
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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U2 - 10.1103/PhysRevB.40.6277
DO - 10.1103/PhysRevB.40.6277
M3 - Article
VL - 40
SP - 6277
EP - 6284
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 9
ER -