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HCl-doped conducting Emeraldine polymer studied by ab initio Car-Parrinello molecular dynamics (Articolo in rivista)
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- HCl-doped conducting Emeraldine polymer studied by ab initio Car-Parrinello molecular dynamics (Articolo in rivista) (literal)
- Anno
- 2006-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1103/PhysRevB.74.033103 (literal)
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Carlo Cavazzoni; Renato Colle; Riccardo Farchioni; Giuseppe Grosso (2006)
HCl-doped conducting Emeraldine polymer studied by ab initio Car-Parrinello molecular dynamics
in Physical review. B, Condensed matter and materials physics; The American Physical Society, Ridge, NY (Stati Uniti d'America)
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- Carlo Cavazzoni; Renato Colle; Riccardo Farchioni; Giuseppe Grosso (literal)
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- http://link.aps.org/doi/10.1103/PhysRevB.74.033103 (literal)
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- CINECA, I-40033 Casalecchio, Bologna, Italy and INFM-S3-National Research Center on nanoStructures and BioSystems at Surfaces, I-41100 Modena, Italy; INSTM and Dipartimento di Chimica Applicata e Scienza dei Materiali, Università di Bologna, I-40136 Bologna, Italy; NEST-INFM and Dipartimento di Fisica \"E. Fermi,\" Università di Pisa, Largo Pontecorvo 3, I-56127 Pisa, Italy; NEST-INFM and Dipartimento di Fisica \"E. Fermi,\" Università di Pisa, Largo Pontecorvo 3, I-56127 Pisa, Italy (literal)
- Titolo
- HCl-doped conducting Emeraldine polymer studied by ab initio Car-Parrinello molecular dynamics (literal)
- Abstract
- We present a Car-Parrinello molecular dynamics study of the highly conducting Emeraldine salt, which definitely settles the controversy between the polaronic and the bipolaronic lattice models present in the literature. Our treatment is fully microscopic and takes into account interchain interactions, individual chain conformation, and the dynamics of the HCl protonation. We have highlighted the peculiar role of the Cl- counterions both for the polymer structure and for the interpretation of its metallic character. Our study indicates that this metallic character is due to the ? electrons along each chain with chlorine counterions in polaronic arrangement and that only the Pc2a lattice symmetry provides an x-ray spectrum in complete agreement with the experiments. (literal)
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