In this study, we investigated the interaction of A-234 molecule with the pristine, Si, Ge, Sc doped and aminated C₂₀ fullerene using density functional theory (DFT). Adsorption of A-234 molecule on pristine C₂₀ fullerene provides insufficient adsorption energy (-5.27 kcal.mol^-1) which makes it unsuitable sensor platform for detection of this molecule. When A-234 molecule is adsorbed on Si, Ge and Sc doped fullerene, the work function (Φ) alters properly (-18.78%, -25.69% and -70.43%, respectively). However, adsorption energies are very high (-104.16, -96.19 and -76.05 kcal.mol^-1, respectively). In contrast, when a A-234 molecule is adsorbed from its P=O head on the C₂₀HNH₂ (aminated) fullerene, its work function is considerably decreased (-12.20%) demonstrating a appropriate sensitivity and the adsorption energy (-13.55 kcal.mol^-1) is small enough to provide short recovery time. In addition, the electron emission greatly increases which can be converted to an electronic noise and thus, C₂₀HNH₂ fullerene is a work function-type sensor for sensing and detection of A-234 nerve agent.

在这项研究中，我们使用密度泛函理论（DFT）研究了A-234分子与原始，Si，Ge，Sc掺杂和胺化的C ₂₀富勒烯的相互作用。A-234分子在原始C ₂₀富勒烯上的吸附提供了不足的吸附能（-5.27 kcal.mol ^-1），这使其不适合用作检测该分子的传感器平台。当A-234分子吸附在掺有Si，Ge和Sc的富勒烯上时，功函（Φ）会适当改变（分别为-18.8％，-25.69％和-70.43％）。但是，吸附能非常高（分别为-104.16，-96.19和-76.05 kcal.mol ^-1）。相反，当A-234分子从其P = O头吸附到C ₂₀ HNH _2上时（胺化）富勒烯，其功函大大降低（-12.20％），表明具有适当的灵敏度，并且吸附能（-13.55 kcal.mol ^-1）小到足以提供较短的恢复时间。另外，电子发射极大地增加，可以转换成电子噪声，因此，C ₂₀ HNH ₂富勒烯是用于感测和检测A-234神经毒剂的功函数型传感器。