Acidification of three-dimensional emeraldine polymers: Search for minimum energy paths from base to salt (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Acidification of three-dimensional emeraldine polymers: Search for minimum energy paths from base to salt (Articolo in rivista) (literal)

Anno

• 2008-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1063/1.2931573 (literal)

Alternative label

• Carlo Cavazzoni; Renato Colle; Riccardo Farchioni; Giuseppe Grosso (2008)
  Acidification of three-dimensional emeraldine polymers: Search for minimum energy paths from base to salt
  in The Journal of chemical physics; American Institute Of Physics (AIP), Melville (Stati Uniti d'America)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Carlo Cavazzoni; Renato Colle; Riccardo Farchioni; Giuseppe Grosso (literal)

Pagina inizio

• 234903-1 (literal)

Pagina fine

• 234903-5 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://dx.doi.org/10.1063/1.2931573 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 128 (literal)

Rivista

• ?The ?Journal of chemical physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 5 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 23 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• \"[Cavazzoni, Carlo] CINECA, I-40033 Bologna, Italy; [Colle, Renato] Univ Bologna, Dipartimento Chim Applicata & Sci Mat, I-40136 Bologna, Italy; [Farchioni, Riccardo; Grosso, Giuseppe] Univ Pisa, NEST CNR INFM, I-56127 Pisa, Italy; [Farchioni, Riccardo; Grosso, Giuseppe] Univ Pisa, Dipartimento Fis E Fermi, I-56127 Pisa, Italy (literal)

Titolo

• Acidification of three-dimensional emeraldine polymers: Search for minimum energy paths from base to salt (literal)

Abstract

• We present a numerical simulation of the HCl acidification process of a three-dimensional semiconducting emeraldine base (EB) polymer leading to the corresponding metallic emeraldine salt form. We have searched minimum energy paths connecting the initial configuration, composed of two EB polymer chains per cell each one attached by two HCl molecules, with the Pc2a polaronic configuration which is the final state of the acidification process. For this aim, the variational nudged elastic band method has been adopted. We provide a pictorial representation of the acidification process at T=0 K, monitoring the EB protonation and the evolution of the polymeric chains and of the positions of the Cl- counterions on the lowest potential energy surface. To include also temperature effects, we have explored the potential energy surface around the final equilibrium configuration, heating the system and following its dynamics by the Car-Parrinello procedure. (C) 2008 American Institute of Physics. (literal)

Editore

• American Institute Of Physics (AIP) (Editore)

Prodotto di

• NADIR: nanostrutture, dispositivi quantici e rivelatori (MD.P04.020.001) (Modulo)

Autore CNR

• RICCARDO FARCHIONI (Persona)
• GIUSEPPE GROSSO (Unità di personale esterno)
• Carlo Cavazzoni (Persona)

Insieme di parole chiave

• Parole chiave di "Acidification of three-dimensional emeraldine polymers: Search for minimum energy paths from base to salt" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• RICCARDO FARCHIONI (Persona)
• Carlo Cavazzoni (Persona)
• GIUSEPPE GROSSO (Unità di personale esterno)

Prodotto

• NADIR: nanostrutture, dispositivi quantici e rivelatori (MD.P04.020.001) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• ?The ?Journal of chemical physics (Rivista)

Editore di

• American Institute Of Physics (AIP) (Editore)

Insieme di parole chiave di

• Parole chiave di "Acidification of three-dimensional emeraldine polymers: Search for minimum energy paths from base to salt" (Insieme di parole chiave)