Ground state and excitations in polyacetylene chains

Journal Article · Mon Jul 01 04:00:00 EDT 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.54.1735· OSTI ID:288831

Pfeiffer, R S; Yoder, G; Chen, A ^[1]

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1. Department of Physics, Auburn University, Alabama 36849-5311 (United States)

While a nearest-neighbor-only Su-Schrieffer-Heeger model cannot distinguish {ital cis}- from {ital trans}-polyacetylene, a simple extension which includes a third-neighbor interaction can. This extended model gives a nondegenerate {ital cis} structure with a larger band gap and a smaller cohesive energy than {ital trans}, and yields the correct order of the total energies of the {ital trans}, {ital cis}-{ital transoid}, and {ital trans}-{ital cisoid} structures. It also produces bound bipolarons or excitons on doubly charged {ital cis} chains. All conformational excitations in both isomers are found to be repelled from the chain ends. {copyright} {ital 1996 The American Physical Society.}

• DOE Contract Number: FG02-91ER75678
• OSTI ID: 288831
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 3 Vol. 54; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
BAND THEORY
CHAINS
ENERGY GAP
EXCITED STATES
GROUND STATES
POLARONS
POLYACETYLENES