Conductance through Short DNA Molecules
Conductance through Short DNA Molecules
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DOI：
10.1021/jp110803a
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发表时间：
2011-02
影响因子：
3.7
通讯作者：
A. Staykov;Yuta Tsuji;K. Yoshizawa
中科院分区：
文献类型：
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作者：
A. Staykov;Yuta Tsuji;K. Yoshizawa
采用密度泛函理论和非平衡绿色函数方法，结合密度泛函理论，研究了DNA短分子在金电极上的电导。研究了分子在电极上的锚定作用，发现除了共价S−Au键外，芳香杂环碱基与电极之间还存在弱相互作用，这些弱相互作用对DNA分子的电子输运具有重要意义.隧道机制的建议，并在金属-分子-金属结的核苷酸的导电性能进行了比较。研究了不同的四核苷酸DNA序列。对于由鸟嘌呤和胞嘧啶核苷酸组成的DNA序列，对于1.5 V施加偏压计算电流的显著值20 pA。结果表明，腺嘌呤-胸腺嘧啶核苷酸对引入电子传递的势垒，因此显着下降的电导。所得结果与实验结果进行了比较。
The conductance through short DNA molecules connected to gold electrodes is studied with density functional theory and nonequilibrium Green’s function method combined with density functional theory. The anchoring of the molecules to the electrodes is investigated, and in addition to the covalent S−Au bond, weak interactions between the aromatic heterocyclic bases and the electrodes are found. These weak interactions are important for the electron transport through DNA molecules. A tunneling mechanism is suggested, and the conductive properties of the nucleotides in a metal−molecule−metal junction are compared. Different four-nucleotide DNA sequences are investigated. A significant value for the current, 20 pA, is calculated for 1.5 V applied bias for a DNA sequence consisting of guanine and cytosine nucleotides. It is shown that adenine-thymine nucleotide pairs introduce potential barriers for the electron transport and therefore significantly decline the conductance. The obtained results are compared wit...