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Calculation of the charge-carrier mobility of polyguanylic acid: The simultaneous effect of stretching and twisting

J. Chem. Phys. 124, 074708 (2006); doi:10.1063/1.2171386

Published 17 February 2006

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F. B. Beleznay
Research Institute for Technical Physics and Materials Science, Hungarian Academy of Sciences, H-1121 Budapest, Konkoly-Thege Miklós út 29-33, Hungary

F. Bogar
Protein Chemistry Research Group, Hungarian Academy of Sciences, University of Szeged, Dóm tér 8, 6720 Szeged, Hungary and Chair for Theoretical Chemistry and Laboratory of the National Foundation for Cancer Research, Friedrich-Alexander-University-Erlangen-Nürnberg, Egerlandstrasse 3, D-91058 Erlangen, Germany

Zs. Szekeres
Chair for Theoretical Chemistry and Laboratory of the National Foundation for Cancer Research, Friedrich-Alexander-University-Erlangen-Nürnberg, Egerlandstrasse 3, D-91058 Erlangen, Germany and Department of Theoretical Chemistry, Eötvös Loránd University, Pázmány Péter sétány 1/A, H-1117 Budapest, Hungary

J. Ladik
Chair for Theoretical Chemistry and Laboratory of the National Foundation for Cancer Research, Friedrich-Alexander-University-Erlangen-Nürnberg, Egerlandstrasse 3, D-91058 Erlangen, Germany
Charge-carrier (electron and hole) mobilities of polyguanylic acid have been computed using the deformation-potential approximation from ab initio Hartree-Fock band structure. Mobilities resulting from electron scattering on torsional acoustic phonons are calculated and compared to those obtained from a previous calculation [F. B. Beleznay et al., J. Chem. Phys. 119, 5690 (2003)] considering interaction with compressional phonons. The simultaneous effect of the two independent scatterings is also calculated. ©2006 American Institute of Physics
History: Received 3 November 2005; accepted 6 January 2006; published 17 February 2006
Permalink: http://link.aip.org/link/?JCPSA6/124/074708/1
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KEYWORDS and PACS

Keywords
PACS
  • 72.20.Fr
    Low-field transport and mobility; piezoresistance (semiconductors/insulators)
  • 71.15.Ap
    Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.) (condensed matter electronic structure)
  • 71.20.Rv
    Electronic structure of polymers and organic compounds
  • 72.80.Le
    Electrical conductivity of polymers; organic compounds including organic semiconductors
  • 87.15.By
    Structure and bonding of biomolecules
  • YEAR: 2006

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (29)
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