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Type: Artigo de periódico
Title: Relative stability of polarons and bipolarons in emeraldine oligomers: a quantum chemical study
Author: de Oliveira, ZT
dos Santos, MC
Abstract: The electronic structure of emeraldine base form of polyaniline is investigated by means of semi-empirical quantum chemical methods. A phenyl-capped octaaniline has been adopted as the molecular model for the polymer. Neutral and protonated states of this molecule were investigated. In particular, the energetics of polaron and bipolaron formation and their relative stability were obtained. The results are consistent with a polaron being energetically more stable than a bipolaron. The implications of the present results regarding the current models for the insulator-to-metal transition in emeraldine upon acidic doping are discussed. (C) 2000 Elsevier Science Ltd. All rights reserved.
Subject: polymers, elastomers and plastics
electronics states (localized)
optical properties
Country: Inglaterra
Editor: Pergamon-elsevier Science Ltd
Citation: Solid State Communications. Pergamon-elsevier Science Ltd, v. 114, n. 1, n. 49, n. 53, 2000.
Rights: fechado
Identifier DOI: 10.1016/S0038-1098(99)00580-3
Date Issue: 2000
Appears in Collections:Unicamp - Artigos e Outros Documentos

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