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Graphene-like boron carbide monolayer as an electronic and work function-type sensor for dopamine drug.
Journal of Molecular Graphics and Modelling ( IF 2.7 ) Pub Date : 2020-05-15 , DOI: 10.1016/j.jmgm.2020.107644
Wenya Ding 1 , Xiao Zhang 1 , Yu Long Wu 2 , Liang Wu 3
Affiliation  

The electronic response of both pristine and Al-doped BC3 nanosheets toward 3, 4-dihydroxyphenyl ethylamine, i.e. dopamine (DA) was studied through density functional theory. Based on the adsorption energy the tendency of pristine BC3 toward DA drug insignificant and also after adsorption of DA drug the electronic properties of BC3 were changed negligibly. While doping the sheet by Al significantly increases its reactivity and sensitivity toward the DA drug. By adsorption of DA HOMO-LUMO gap dramatically decreased of from 1.34 to 1.12 eV, thereby enhancing the electrical conductivity. It indicates that the doped BC3 nanosheets may be a suitable candidate as a DA electronic sensor, unlike the pristine BC3. Furthermore, the work function of doped BC3 was changed significantly after DA adsorption. Based on these results the doped BC3 can also act as a work function-type sensor to the sensing of DA was used. Finally, the most important factor of the doped BC3 sheet is a short recovery time of 7.36 ms for the desorption process of DA.



中文翻译:

类石墨烯碳化硼单层,作为多巴胺药物的电子和功函数型传感器。

通过密度泛函理论研究了原始的和Al掺杂的BC 3纳米片对3,4-二羟基苯基乙胺即多巴胺(DA)的电子响应。基于吸附能量,原始BC 3向DA药物的趋势微不足道,并且在DA药物吸附后,BC 3的电子性质变化可忽略不计。当用Al掺杂薄板时,显着增加了其对DA药物的反应性和敏感性。通过吸附DA HOMO-LUMO,间隙从1.34 eV急剧降低至1.12 eV,从而提高了电导率。这表明,与原始BC 3不同,掺杂的BC 3纳米片可能是适合用作DA电子传感器的候选材料。。此外,DA吸附后,掺杂的BC 3的功函数发生了显着变化。基于这些结果,掺杂的BC 3还可作为功函数型传感器来检测DA。最后,掺杂的BC 3片的最重要因素是DA解吸过程的7.36 ms的短恢复时间。

更新日期:2020-05-15
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