论文标题
使用碳纳米管的多巴胺衍生物的吸附特性：第一原理研究
Adsorption properties of dopamine derivatives using carbon nanotubes: A first-principles study
论文作者
论文摘要
检测多巴胺非常重要，因为该分子在人体中起许多作用。例如，缺乏多巴胺释放是帕金森氏病的原因。尽管许多研究人员使用碳纳米管（CNT）进行了多巴胺检测的实验，但有关该主题的理论研究只有少数几个。我们使用密度函数理论计算研究了多巴胺及其衍生物L-DOPA和多巴胺O-奎因酮的吸附特性，该吸附性能在半导体（10，0）CNT上吸附。我们的计算模拟表明，起源于多巴胺O- Quinone的局部状态出现在（10，0）CNT的带隙中，但源自多巴胺和L-DOPA的局部状态并未出现在间隙中。因此，预计使用外部电场可以检测到多巴胺O-夸酮，但多巴胺和L-DOPA应该难以检测。
Detecting dopamine is of great biological importance because the molecule plays many roles in the human body. For instance, the lack of dopamine release is the cause of Parkinson's disease. Although many researchers have carried out experiments on dopamine detection using carbon nanotubes (CNTs), there are only a few theoretical studies on this topic. We study the adsorption properties of dopamine and its derivatives, L-DOPA and dopamine o-quinone, adsorbed on a semiconducting (10, 0) CNT, using density functional theory calculations. Our computational simulations reveal that localized states originating from dopamine o-quinone appear in the bandgap of the (10, 0) CNT, but those originating from dopamine and L-DOPA do not appear in the gap. Therefore, dopamine o-quinone is expected to be detectable using an external electric field but dopamine and L-DOPA should be difficult to detect.
