Mechanisms of charge carrier generation in polycrystalline DNA fibers
文献信息
The first determination of the valence electron structure of an infinite three-dimensional DNA fiber (in the all-atom representation, together with its hydration shell and sodium counterions) is reported within the tight-binding approximation. The present results suggest that actual DNA fibers are disordered systems on the verge of their metal–insulator transition, with irregularities of DNA conformation being much more important for DNA electrical properties than aperiodicity of the DNA base sequence alone. Possible mechanisms of charge carrier self-generation in DNA are discussed on the basis of semiempirical quantum-chemical calculations.
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来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














