【摘要】 在B3LYP/6-31+G**//HF/6-31+G**水平上研究了在不同电场极化环境下碱基对A-T的几何构型和电子结构.通过碱基对的氢键和结合能的变化讨论了碱基对间的质子转移,进一步利用密度泛函理论结合非平衡态格林函数方法研究了通过碱基对的电子输运行为.结果表明,在0.6~2.0 V的偏压下,由T向A方向的电子传递更易进行,表现了微弱的整流行为.更多还原

【Abstract】 The theoretical investigations on the molecular geometry and electronic structure of the DNA base pairs A-T were carried out at B3LYP/6-31+G**//HF/6-31+G** level,with the influence of external electric field.The results show that the electric field affects hydrogen bonding and the binding energy.In addition,the electron transport calculation has also been performed by density functional method with non-equili-brium Green′s function formalism.Slight molecular rectification has been observed and the favorite direction for electron transfer is from T to A.更多还原