Doping of Polyaniline by Acid-Base Chemistry: Density Functional Calculations with Periodic Boundary Conditions.
Calculations with Gaussian orbitals and periodic boundary conditions using several density functionals are carried out to study the proton-doping of polyaniline. We explore previously proposed mechanisms to explain the spectacular increase of the electrical conductivity of polyaniline upon protonati...
| Publicado en: | Journal of the American Chemical Society Vol. 127; no. 32; pp. 11318 - 11328 |
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| Autores principales: | , , |
| Formato: | Artículo |
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American Chemical Society
8/17/2005
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=18026734&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 18026734 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 8/17/2005 vid: 127 iid: 32 pid: 997 pub: American Chemical Society artinfo: ui: 18026734 10.1021/ja051012t ppf: 11318 ppct: 10 formats: tig: atl: Doping of Polyaniline by Acid-Base Chemistry: Density Functional Calculations with Periodic Boundary Conditions. aug: au: Varela-Álvarez, Adrián Sordo, José A. Scuseria, Gustavo E. affil: Laboratorio de Química Computacional, Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, 33006, Oviedo, Spain Department of Chemistry, Rice University, Houston, Texas 77005-1892. su: Protons Density functionals Constitution of matter Research Electrons Chemical structure Functional analysis sug: subj: Protons Density functionals Constitution of matter Research Electrons Chemical structure Functional analysis ab: Calculations with Gaussian orbitals and periodic boundary conditions using several density functionals are carried out to study the proton-doping of polyaniline. We explore previously proposed mechanisms to explain the spectacular increase of the electrical conductivity of polyaniline upon protonation. The structural and spectroscopic theoretical predictions for both polaron and bipolaron lattices agree quite well with the experimental data, and we find that the bipolaron structure is lower in energy. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2005 holdings: @attributes: islocal: N |
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