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Interaction studies of kidney biomarker volatiles on black phosphorene nanoring: A first-principles investigation.
Journal of Molecular Graphics and Modelling ( IF 2.7 ) Pub Date : 2020-02-10 , DOI: 10.1016/j.jmgm.2020.107566
P C Sruthy 1 , V Nagarajan 2 , R Chandiramouli 2
Affiliation  

We report the electronic properties of black phosphorene nanoring (BPN) and adsorption behavior of chronic kidney disease biomarker vapors on BPN. The designed BPN is stable, which is ensured by the formation energy with a value of −3.857eV/atom. The band gap of BPN is recorded as 0.716eV showing the semiconductor property. The prominent kidney disease biomarker vapors, namely isoprene, pentanal, hexanal, heptanal are allowed to interact on BPN and studied based on adsorption property on BPN. Based on charge transfer, energy band gap variation and adsorption energy, we studied the adsorption behavior of BPN towards kidney disease biomarkers. Our findings show that BPN can be used to detect the presence of kidney biomarkers.



中文翻译:

肾脏生物标志物挥发物对黑色磷烯纳米环的相互作用研究:第一性原理研究。

我们报告了黑磷纳米环 (BPN) 的电子特性和慢性肾病生物标志物蒸气在 BPN 上的吸附行为。所设计的BPN是稳定的,这是由-3.857eV/atom的形成能保证的。BPN的带隙记录为0.716eV,显示了半导体特性。允许突出的肾脏疾病生物标志物蒸气,即异戊二烯、戊醛、己醛、庚醛在 BPN 上相互作用,并基于 BPN 上的吸附特性进行研究。基于电荷转移、能带隙变化和吸附能,我们研究了 BPN 对肾脏疾病生物标志物的吸附行为。我们的研究结果表明,BPN 可用于检测肾脏生物标志物的存在。

更新日期:2020-02-10
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