Optical conductivity of wet DNA.
Optical conductivity of wet DNA.
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湿 DNA 的光导率。
DOI：
10.1103/physrevlett.94.178102
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发表时间：
2005
影响因子：
8.6
通讯作者：
Rajiv R. P. Singh
中科院分区：
文献类型：
--
作者：
A. Hubsch;R. G. Endres;D. Cox;Rajiv R. P. Singh
在最近的实验的激励下，我们研究了DNA在含有水分子和反离子的自然环境中的光学导电性。我们的密度泛函数理论计算（使用Siesta）对四个碱基对的B-DNA和周围250阶的水分子表明，DNA被水态热激活掺杂，这通常导致电子对低频吸收的贡献。掺杂的主要原因是DNA末端、断裂或缺口附近的水，因此可能与DNA的时间或结构缺陷有关。
Motivated by recent experiments, we study the optical conductivity of DNA in its natural environment containing water molecules and counterions. Our density functional theory calculations (using Siesta) for four base pair B-DNA with order 250 surrounding water molecules suggest a thermally activated doping of the DNA by water states which generically leads to an electronic contribution to low-frequency absorption. The main contributions to the doping result from water near DNA ends, breaks, or nicks and are thus potentially associated with temporal or structural defects in the DNA.