Abstract
We present a DFT/classical molecular dynamics model of DNA charge conductivity. The model involves a temperature-driven, hole-hopping charge transfer and includes the time-dependent nonequilibrium interaction of DNA with its molecular environment. We validate our method against a variety of hole transport experiments. The method predicts a significant hole-transfer slowdown of ∼35% from dry to wet DNA with and without electric field bias. In addition, in agreement with experiments, it also predicts an insulating behavior of (GC)N oligomers for 40 < N < 1000, depending on the experimental setup.
Original language | English (US) |
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Pages (from-to) | 4416-4423 |
Number of pages | 8 |
Journal | Journal of Physical Chemistry B |
Volume | 114 |
Issue number | 13 |
DOIs | |
State | Published - Apr 8 2010 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry