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中文摘要：
以密度泛函理论为基础,利用非平衡格林函数方法研究DNA的两碱基对分别与Au电极耦合的两电极体系的电输运特性.首先计算电极-碱基对间距对碱基对横向输运性质的影响,发现碱基对的电导对距离的变化非常敏感,呈剧烈的振荡变化.然后在电极距离固定的情况下,计算系统在低偏压下的横向传输特性,并对与银离子结合前后的碱基对的横向传输特性进行比较.结果发现,加入银离子后,G-C碱基对的导电能力下降,A-T碱基对的电导增大.
英文摘要：
Electronic transport of a two-probe system consisting of Au （111 ） electrodes and two base pairs sandwiched between Au （111 ） contacts is investigated with density functional theory combined with non-equihbrium Green＇s function method. It shows that conductance of base pairs is sensitive to distance between electrodes and oscillates. At a fixed gap between electrodes, transverse transport of base pairs under low bias is calculated and is compared with base pairs with a silver ion. It shows that conductive capability of G-C decreases and that of A-T increases as silver ions are combined with base pairs.
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