Model calculation of the specific hole conductivities of three homopolynucleotides, poly(guanilic acid), poly(adenilic acid) and polythymidine in the presence of water and Na+ ions

Attila Bende, F. Bogár, Ferenc Beleznay, János Ladik

Research output: Contribution to journalArticle

Abstract

The work presented here is the last step of our research plan to compute the band structure, the mobilities and finally the conductivities of simple, single-stranded DNA models, infinite homopolynucleotides. We have calculated the d.c. specific conductivities of three crystalline, rigid homopolynucleotides: poly(guanilic acid), poly(adenilic acid) and polythymidine in the presence of water and ions using a combined quantum chemical and solid state physical method (Hartree-Fock crystal orbital theory). The obtained specific conductivities are around 102 Ω- 1 cm- 1. The results are compared to the available experimental values. The reliability of our method and the influence of static and dynamic disorder are also discussed. These results can pave the way to future computations, where the structural and dynamical disorder will gradually be introduced (of course in this case an appropriate form of hopping model has to be used).

Original languageEnglish
Pages (from-to)446-449
Number of pages4
JournalSolid State Communications
Volume150
Issue number9-10
DOIs
Publication statusPublished - Mar 2010

Fingerprint

Ions
conductivity
acids
Acids
Water
Single-Stranded DNA
disorders
Band structure
water
ions
DNA
Crystalline materials
Crystals
deoxyribonucleic acid
solid state
orbitals
crystals

Keywords

  • A. Polymers, elastomers, and plastics
  • B. Crystal growth
  • C. Crystal structure and symmetry
  • D. Electronic transport
  • E. X-ray and -ray spectroscopies

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Chemistry(all)
  • Materials Chemistry

Cite this

Model calculation of the specific hole conductivities of three homopolynucleotides, poly(guanilic acid), poly(adenilic acid) and polythymidine in the presence of water and Na+ ions. / Bende, Attila; Bogár, F.; Beleznay, Ferenc; Ladik, János.

In: Solid State Communications, Vol. 150, No. 9-10, 03.2010, p. 446-449.

Research output: Contribution to journalArticle

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