We investigate through ab-initio simulations the gold-8PyrroleDiThiol-gold (Au-8PyDT) molecular quantum dot as an amperometric single-molecule sensor for the aflatoxin B1 (AFB1) detection. We study the chemical-physical interaction of AFB1 with the Au-8PyDT, and we analyze the transport characteristics of the four most probable adsorption configurations. We also investigate the link between transport modulation and adsorption mechanism. Interestingly, the investigated sensor exhibits conduction features similar to other types of quantum dot-based sensors. A significant current suppression occurs in all cases, with almost two orders of magnitude of current decrease in presence of AFB1 at 0.6 V. Considering the sensor robustness w.r.t. the specific adsorption configurations, our study motivates future research in this field.

中文翻译：

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吸附机制对单分子吡咯基 AFB1 传感器传导的影响

我们调查通过从头开始模拟金-8吡咯二硫醇-金 (Au-8PyDT) 分子量子点作为电流单分子传感器，用于黄曲霉毒素 B1 (AFB1) 检测。我们研究了 AFB1 与 Au-8PyDT 的化学物理相互作用，并分析了四种最可能的吸附构型的传输特性。我们还研究了运输调节和吸附机制之间的联系。有趣的是，所研究的传感器表现出与其他类型的基于量子点的传感器类似的传导特征。在所有情况下都会发生显着的电流抑制，在 0.6 V 的 AFB1 存在下，电流几乎减少了两个数量级。考虑到特定吸附配置的传感器鲁棒性，我们的研究激发了该领域的未来研究。