Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands
Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands
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DOI：
10.1103/physrevb.82.125426
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发表时间：
2010-06
影响因子：
3.7
通讯作者：
C. D. Pemmaraju;I. Rungger;X. Chen;A. Rocha;S. Sanvito
中科院分区：
文献类型：
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作者：
C. D. Pemmaraju;I. Rungger;X. Chen;A. Rocha;S. Sanvito
用第一性原理电子输运方法研究了短polyG-polyC A-DNA链在Au电极上的偏压依赖输运性质。采用非平衡绿色函数方法结合自相互作用修正的密度泛函理论，计算了各种双链聚合DNA片段的全自洽相干I-V曲线。我们表明，电子波函数本地化，诱导的天然电偶极子和/或由静电无序起源于前几个水溶剂化层，大大抑制了A-DNA寡核苷酸的弹性电导的大小。然后，我们认为，通过DNA的电子传输是特定序列的短程隧穿在几个基地结合一般的扩散/非弹性过程的结果。
The bias-dependent transport properties of short polyG-polyC A-DNA strands attached to Au electrodes are investigated with first-principles electronic-transport methods. By using the nonequilibrium Green’s function approach combined with self-interaction-corrected density-functional theory, we calculate the fully selfconsistent coherent I-V curve of various double-strand polymeric DNA fragments. We show that electronic wave-function localization, induced either by the native electrical dipole and/or by the electrostatic disorder originating from the first few water solvation layers, drastically suppresses the magnitude of the elastic conductance of A-DNA oligonucleotides. We then argue that electron transport through DNA is the result of sequence-specific short-range tunneling across a few bases combined with general diffusive/inelastic processes.