Comparative computational analysis of electrical sensing capabilities of AGNR, Al-doped AGNR and Fe-doped AGNR towards arsenic species in +3 and + 5 oxidation states is presented. For this adsorption studies of arsenous and arsenic acid in different orientations on pristine and metal-doped AGNR are carried out. The adsorption energy (E_ads) of arsenous acid on doped-AGNRs is nearly same (~-1.70 eV in orientation B1), however for arsenic acid adsorbed on Al-AGNR, E_ads is quite high (−10.69 eV) vis-à-vis that for Fe-AGNR (−2.87 eV). The sensitivity trend based on change in current upon adsorption follows order Fe-AGNR > Al- AGNR > P-AGNR.

给出了AGNR，Al掺杂的AGNR和Fe掺杂的AGNR对+3和+5氧化态的砷物种的电感应能力的比较计算分析。为此，对原始和金属掺杂的AGNR上不同方向的砷和砷酸进行了吸附研究。砷在掺杂的AGNRs上的吸附能（E _ads）几乎相同（在B1方向约为-1.70 eV），但是对于在Al-AGNR上吸附的砷酸，E _ads相对于-a相当高（-10.69 eV）。 -针对Fe-AGNR（−2.87 eV）。基于吸附后电流变化的灵敏度趋势遵循Fe-AGNR> Al-AGNR> P-AGNR的顺序。