一项关于通过金电极之间的DNA双链体的电导率的密度泛函理论/格林函数联合研究。
A combined DFT/Green's function study on electrical conductivity through DNA duplex between Au electrodes.
作者信息
Tsukamoto Takayuki, Ishikawa Yasuyuki, Sengoku Yasuo, Kurita Noriyuki
机构信息
Department of Knowledge-based Information Engineering, Toyohashi University of Technology, Tenpaku-cho, Toyohashi, Aichi 441-8580, Japan.
出版信息
Chem Phys Lett. 2009 Jun 4;474(4):362-365. doi: 10.1016/j.cplett.2009.04.071.
Abstract
Electrical conducting properties of DNA duplexes sandwiched between Au electrodes have been investigated by use of first-principles molecular simulation based on DFT and Green's function to elucidate the origin of their base sequence dependence. The theoretically simulated effects of DNA base sequence on the electrical conducting properties are in qualitative agreement with experiment. The HOMOs localized on Guanine bases have the major contribution to the electrical conductivity through DNA duplexes.
摘要
通过基于密度泛函理论（DFT）和格林函数的第一性原理分子模拟，研究了夹在金电极之间的DNA双链体的导电特性，以阐明其碱基序列依赖性的起源。理论模拟的DNA碱基序列对导电特性的影响与实验结果在定性上一致。定域在鸟嘌呤碱基上的最高占据分子轨道（HOMOs）对通过DNA双链体的电导率有主要贡献。
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