Sruthy P C, Nagarajan V, Chandiramouli R
School of Chemical & Biotechnology, SASTRA Deemed University, Tirumalaisamudram, Thanjavur 613 401, India.
School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India.
J Mol Graph Model. 2020 Jun;97:107566. doi: 10.1016/j.jmgm.2020.107566. Epub 2020 Feb 10.
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.
我们报告了黑磷烯纳米环（BPN）的电子特性以及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，这由形成能为-3.857eV/原子来确保。BPN的带隙记录为0.716eV，显示出半导体特性。让突出的肾病生物标志物蒸气，即异戊二烯、戊醛、己醛、庚醛在BPN上相互作用，并基于它们在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。
