The adsorption of nucleobases (NBs) on pristine and aluminum-doped coronene (Al-coronene) has been studied theoretically using density functional theory (DFT) method in the presence/absence of external electric fields (EFs) having different strengths. The changes in geometric and electronic structures upon the adsorption were analyzed in order to reveal the sensitivity of pristine coronene and Al-coronene toward NBs. The results of theoretical calculations at wB97XD/6–31G(d,p) level of theory showed that the molecular adsorption of NBs on Al-coronene under the external EFs can induce significant change in Al-coronene conductivity. On the basis of calculated changes in band gap energy (Δ E g ) and adsorption energy ( E ads ), it was found that electronic properties of Al-coronene, especially in presence of the applied EFs, are very sensitive to the adsorption of NBs. Finally, electronic structures analysis and full characterization of the surface interactions were performed using the quantum theory of atoms in molecules (QTAIM) to elucidate the nature of NB adsorption interaction. As a result, the enhanced electrical properties of NBs/Al-coronene-adsorbed complexes in the presence of the applied external EFs indicated promising perspectives for fabrication of new NBs-sensing devices.

中文翻译：

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在外部电场存在和不存在的情况下，吸附在原始和掺杂铝的晕苯上的核碱基的结构和电子特性：一项计算研究

在存在/不存在具有不同强度的外部电场 (EF) 的情况下，使用密度泛函理论 (DFT) 方法从理论上研究了核碱基 (NB) 在原始和铝掺杂的晕苯 (Al-coronene) 上的吸附。分析了吸附时几何和电子结构的变化，以揭示原始晕苯和铝晕苯对 NBs 的敏感性。wB97XD/6-31G(d,p)理论水平的理论计算结果表明，在外部EFs下，NBs在Al-coronene上的分子吸附可以引起Al-coronene电导率的显着变化。根据带隙能 (Δ E g ) 和吸附能 ( E ads ) 的计算变化，发现 Al-coronene 的电子特性，特别是在应用 EFs 的情况下，对NBs的吸附非常敏感。最后，使用分子中原子的量子理论 (QTAIM) 进行电子结构分析和表面相互作用的完整表征，以阐明 NB 吸附相互作用的性质。因此，在应用的外部 EFs 存在下，NBs/Al-coronene 吸附复合物的增强的电性能表明制造新的 NBs 传感装置的前景广阔。