Dharani S, 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. 2019 Sep;91:22-29. doi: 10.1016/j.jmgm.2019.05.012. Epub 2019 May 17.
We systematically investigated the adsorption characteristics of chronic obstructive pulmonary disease (COPD) biomarker volatiles on violet phosphorene with density functional theory approach. The formation energy of violet phosphorene indicates its stable structure. The electronic properties of violet phosphorene credit that it is a suitable material for biosensors. We explored the adsorption mechanism of hexanal and nonanal molecules based on electron density variation, the density of states (DOS) spectrum, band structure analysis of violet phosphorene. The results of adsorption energy, charge transfer also strengthen that COPD volatile organic compounds can be adsorbed on violet phosphorene. The proposed report strongly values that violet phosphorene as a prominent candidate to identify the biomarkers in COPD patients from the exhaled breath.
我们采用密度泛函理论方法系统地研究了慢性阻塞性肺疾病（COPD）生物标志物挥发物在紫磷烯上的吸附特性。紫磷烯的形成能表明其结构稳定。紫磷烯的电子特性表明它是一种适用于生物传感器的材料。我们基于电子密度变化、态密度（DOS）谱以及紫磷烯的能带结构分析，探究了己醛和壬醛分子的吸附机制。吸附能和电荷转移的结果也进一步证明了COPD挥发性有机化合物能够吸附在紫磷烯上。本研究报告高度重视紫磷烯作为从呼出气体中识别COPD患者生物标志物的突出候选材料。
