The electrical response of boron nitride nanocones (BNNCs) to 5-Fluorouracil (5FU) drug was investigated by first-principle density functional theory (DFT). The adsorption of 5FU causes a significant decrease in the BNNCs HOMO-LUMO gap (from 4.60 to 3.39 eV), thereby, the electrical conductivity has also increased. It indicates that the BNNCs could be an appropriate candidate for 5FU detection and may be used in the electronic sensors. Furthermore, the work function of BNNCs is influenced by the 5FU adsorption and the work function of BNNCs is reduce about 18.99%, it could also be a work function based sensor for the detection of 5FU. The BNNCs have also the advantage of short recovery time about 4.25 ms for desorption of 5FU.

中文翻译：

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抗癌药物在氮化硼纳米锥上的吸附和传感；计算检查

通过第一性原理密度泛函理论 (DFT) 研究了氮化硼纳米锥 (BNNC) 对 5-氟尿嘧啶 (5FU) 药物的电响应。5FU 的吸附导致 BNNCs HOMO-LUMO 间隙的显着减小（从 4.60 到 3.39 eV），从而使电导率也增加。这表明 BNNC 可能是 5FU 检测的合适候选者，并可用于电子传感器。此外，BNNCs 的功函数受 5FU 吸附的影响，BNNCs 的功函数降低了约 18.99%，它也可以作为基于功函数的 5FU 检测传感器。BNNC 还具有解吸 5FU 的恢复时间短（约 4.25 ms）的优点。