| Title: | Perceptions on the adsorption of COPD biomarker vapors on violet phosphorene nanosheet - A first-principles study |
| Author(s): | Dharani S; Nagarajan V; Chandiramouli R; |
| Address: | "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. School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India. Electronic address: rcmoulii@gmail.com" |
| DOI: | 10.1016/j.jmgm.2019.05.012 |
| ISSN/ISBN: | 1873-4243 (Electronic) 1093-3263 (Linking) |
| Abstract: | "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" |
| Keywords: | "Adsorption Aldehydes/chemistry Biomarkers/*analysis Electrons Molecular Conformation Nanostructures/*chemistry Phosphorus/*chemistry Pulmonary Disease, Chronic Obstructive/*diagnosis Thermodynamics Volatile Organic Compounds/analysis/chemistry Volatilizat;" |
| Notes: | "MedlineDharani, S Nagarajan, V Chandiramouli, R eng Research Support, Non-U.S. Gov't 2019/05/28 J Mol Graph Model. 2019 Sep; 91:22-29. doi: 10.1016/j.jmgm.2019.05.012. Epub 2019 May 17" |
