Effect of static electric field on the HF band structure of a guanine stack

A. Martinez, F. Bogár, P. Otto, J. Ladik

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Putting dipoles in different arrangements in the planes of the guanine molecules in a stack in DNA B conformation, in a model calculation the effect of the electric field on the ab initio Hartree-Fock band structure was studied. The calculations were performed at the stacking distances 3.12, 3.36, and 3.60 Å, respectively. The electric fields of the dipoles decreased the very broad conduction band of a guanine stack, caused some shifts in the band structure, but hardly influenced the fundamental gap. The computed effective masses at the physically interesting band edges correspond to the bandwidth changes due to the electric field. The electric field significantly influences the deformation potentials at the band edges and with it the transport properties of the guanine stack.

Original languageEnglish
Pages (from-to)833-840
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume99
Issue number5 SPEC. ISS.
DOIs
Publication statusPublished - Sep 15 2004

Fingerprint

guanines
Guanine
Band structure
Electric fields
electric fields
dipoles
Conduction bands
Transport properties
Conformations
conduction bands
deoxyribonucleic acid
transport properties
bandwidth
Bandwidth
Molecules
shift
DNA
molecules

Keywords

  • Different positions of external dipoles around a G stack
  • Effect of electric field on the band structure of a G stack
  • Effect of external dipoles on DNA
  • Static electric field generated by dipoles

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Effect of static electric field on the HF band structure of a guanine stack. / Martinez, A.; Bogár, F.; Otto, P.; Ladik, J.

In: International Journal of Quantum Chemistry, Vol. 99, No. 5 SPEC. ISS., 15.09.2004, p. 833-840.

Research output: Contribution to journalArticle

Martinez, A. ; Bogár, F. ; Otto, P. ; Ladik, J. / Effect of static electric field on the HF band structure of a guanine stack. In: International Journal of Quantum Chemistry. 2004 ; Vol. 99, No. 5 SPEC. ISS. pp. 833-840.
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