DNA单体-聚合物和二聚物-聚合物中的无偏电荷振荡
Unbiased charge oscillations in DNA monomer-polymers and dimer-polymers
摘要：
我们称{ \it单体}为B-DNA碱基对，并通过分析和数值方法研究单体和二聚体聚合物中的电子或空穴振荡，即，具有由一个或两个单体组成的重复单元的周期序列。我们采用了紧结合（TB）的方法在碱基对水平，很容易确定的时空演变的一个额外的载体沿$N$碱基对聚合物。我们研究HOMO和LUMO本征谱以及平均随时间的概率找到在一个特定的单体的载体。我们使用纯平均转移率$k$来评估电荷转移的容易性。计算指数拟合$k(d)$的倒数衰减长度$β$，其中$d$是电荷转移距离，以及幂律拟合$k(N)$的指数$η$;通常幂律拟合更好。我们说明，增加TB描述中涉及的不同参数的数量，$k(d)$或$k(N)$的下降变得更陡，并显示由$β$和$η$覆盖的范围。最后，对于时间无关和时间相关的问题，我们分析了{ \it回文性}和{ \it本征谱依赖度}的概率，以找到在特定的单体的载流子。
英文摘要：
We call {\it monomer} a B-DNA base-pair and examine, analytically and numerically, electron or hole oscillations in monomer- and dimer-polymers, i.e., periodic sequences with repetition unit made of one or two monomers. We employ a tight-binding (TB) approach at the base-pair level to readily determine the spatiotemporal evolution of a single extra carrier along a $N$ base-pair polymer. We study HOMO and LUMO eigenspectra as well as the mean over time probabilities to find the carrier at a particular monomer. We use the pure mean transfer rate $k$ to evaluate the easiness of charge transfer. The inverse decay length $β$ for exponential fits $k(d)$, where $d$ is the charge transfer distance, and the exponent $η$ for power law fits $k(N)$ are computed; generally power law fits are better. We illustrate that increasing the number of different parameters involved in the TB description, the fall of $k(d)$ or $k(N)$ becomes steeper and show the range covered by $β$ and $η$. Finally, both for the time-independent and the time-dependent problem, we analyze the {\it palindromicity} and the {\it degree of eigenspectrum dependence} of the probabilities to find the carrier at a particular monomer.
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