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arXiv 0707.3224q-bio.GNcond-mat.softq-bio.OT
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DNA器件中电荷迁移的紧束缚模型

Tight-binding modeling of charge migration in DNA devices

G. Cuniberti, E. Macia, A. Rodriguez, R. A. Römer

摘要:

在DNA低聚物和随后测量的长距离电荷转移实验-和非常多样的-在固态实验中的DNA线的传输响应,证明了需要一个彻底的理论理解的电荷迁移在DNA为基础的天然和人工材料。在这里,我们提出了一个审查紧结合模型的DNA传导,具有内在的优点,包含更多的结构信息比平原速率方程模型,同时仍然保留足够的细节的电子性质。这使得模拟的输运性质更易于管理的密度泛函理论方法或相关的第一原理算法。

英文摘要:

Long range charge transfer experiments in DNA oligomers and the subsequently measured -- and very diverse -- transport response of DNA wires in solid state experiments exemplifies the need for a thorough theoretical understanding of charge migration in DNA-based natural and artificial materials. Here we present a review of tight-binding models for DNA conduction which have the intrinsic merit of containing more structural information than plain rate-equation models while still retaining sufficient detail of the electronic properties. This allows for simulations of transport properties to be more manageable with respect to density functional theory methods or correlated first principle algorithms.

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