核碱基在石墨烯上的物理吸附
Physisorption of Nucleobases on Graphene
摘要：
我们报告了我们的第一性原理研究的结果的核碱基腺嘌呤（A），胞嘧啶（C），鸟嘌呤（G），胸腺嘧啶（T），和尿嘧啶（U）与石墨烯的相互作用，进行密度泛函理论的框架内，利用Hartree-Fock加上二阶Moeller-Plesset微扰理论的额外计算。计算得到的碱基结合能大小顺序为G > T ~ C ~ A > U，平衡构型十分相似。我们的结果清楚地表明，核碱基表现出显着不同的相互作用强度时，物理吸附在石墨烯上。基础分子和石墨烯片之间的相互作用中的稳定因素由分子极化率主导，该分子极化率允许在它们之间诱导弱吸引分散力。目前的研究代表了一个重要的一步，对第一原理的理解如何DNA的碱基序列可以影响其与碳纳米管的相互作用，实验观察。
英文摘要：
We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density functional theory framework, with additional calculations utilizing Hartree--Fock plus second-order Moeller-Plesset perturbation theory. The calculated binding energy of the nucleobases shows the following hierarchy: G > T ~ C ~ A > U, with the equilibrium configuration being very similar for all five of them. Our results clearly demonstrate that the nucleobases exhibit significantly different interaction strengths when physisorbed on graphene. The stabilizing factor in the interaction between the base molecule and graphene sheet is dominated by the molecular polarizability that allows a weakly attractive dispersion force to be induced between them. The present study represents a significant step towards a first-principles understanding of how the base sequence of DNA can affect its interaction with carbon nanotubes, as observed experimentally.
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