Abstract
The adsorption of acetylsalicylic acid (ASA) on the outer surfaces of a (1, 1) aluminum nitride single-wall nanotube (AlNNT) was studied by quantum chemical study calculation. The adsorption energy of ASA on the AlNNT surface was calculated about - 15.62kcal/mol. The more negative adsorption energy is ascribed to the electrostatic interaction of ASA with AlNNT. By absorbing the aspirin drug on the surface of AlNNT, the nanotube electrical conductivity has increased dramatically by about 21.75%, which can be used as a drug detection signal. Based on the polarizable continuum model (PCM) calculation, the AlNNT-ASA complex in water medium is more stable compared with that in the gas medium. Finally, our findings also revealed that the AlNNT would selectively identify the ASA molecule in the presence of environmental pollutants.
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