Abstract The electronic sensitivity and reactivity of a pristine Si, Ga and Ge-doped Al24N24 nanocluster with AM drug were investigated using density functional theory (DFT). With adsorption energy of approximately −35.5 kcal/mol, AM drug was found to be adsorbed chemically on pristine Al24N24 nanocluster through its N-head and to exert no effects on the electrical conductivity of this cluster. Substituting Si, Ga and Ge atoms for Al atoms in Al24N24 nanocluster significantly elevates the reactivity of Al24N24 nanocluster respectively at predicted adsorption energies of approximately −24.05, −11.75 and −34.38 kcal/mol. Significant HOMO destabilization in Si-AlN nanocluster through AM drug adsorption increases the electrical conductivity of Si-AlN nanocluster while generating electrical signals and reduces its Eg from 2.17 to 1.35 eV. These signals are associated with the presence of AM drug in the environment. Therefore Si-doped Al24N24 nanocluster is found to constitute a promising electronic AM drug sensor. AM drug adsorption increases electron emission from the surface of this sensor and significantly reduces its work function. Significant effects of AM drug adsorption on the Fermi levels and work function of Si-AlN nanocluster make it an Φ–type candidate for AM drug sensors.

中文翻译：

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无机 AlN 纳米笼对苯丙胺药物的化学传感：DFT/TDDFT 研究

摘要 使用密度泛函理论 (DFT) 研究了具有 AM 药物的原始 Si、Ga 和 Ge 掺杂的 Al24N24 纳米团簇的电子灵敏度和反应性。发现 AM 药物的吸附能约为 -35.5 kcal/mol，通过其 N 头化学吸附在原始 Al24N24 纳米团簇上，并且对该团簇的电导率没有影响。用 Si、Ga 和 Ge 原子代替 Al24N24 纳米团簇中的 Al 原子分别显着提高了 Al24N24 纳米团簇的反应性，预测吸附能约为 -24.05、-11.75 和 -34.38 kcal/mol。通过 AM 药物吸附在 Si-AlN 纳米团簇中显着的 HOMO 失稳增加了 Si-AlN 纳米团簇的电导率，同时产生了电信号，并将其 Eg 从 2.17 eV 降低到 1.35 eV。这些信号与环境中 AM 药物的存在有关。因此，Si掺杂的Al24N24纳米团簇被发现构成了一种有前途的电子AM药物传感器。AM 药物吸附增加了该传感器表面的电子发射，并显着降低了其功函数。AM 药物吸附对 Si-AlN 纳米团簇的费米能级和功函数的显着影响使其成为 AM 药物传感器的 Φ 型候选物。