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J Mol Graph Model

Title:		Adsorption studies of volatile organic compounds on germanene nanotube emitted from banana fruit for quality assessment - A density functional application
Author(s):		Srimathi U; 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"
Journal Title:		J Mol Graph Model
Year:		2018
Volume:		20180427
Issue:
Page Number:		129 - 136
DOI:		10.1016/j.jmgm.2018.04.009
ISSN/ISBN:		1873-4243 (Electronic) 1093-3263 (Linking)
Abstract:		"We report the density functional application of adsorption behavior of volatile organic compounds (VOCs) emitted from the different ripening stages of banana fruit on germanene nanotube (GNT). Initially, the geometric structural stability of GNT is ascertained and the tunable electronic properties lead to the application of GNT as a base material in order to know the adsorption features of VOCs. We further explored the adsorption behavior of VOCs on to GNT through charge transfer, adsorption energy and band gap variation. The energy band structure and density of states (DOS) spectrum shows a noteworthy variation upon adsorption of different VOCs on to the GNT. Also, the electron density variation is noticed upon adsorption of VOCs emitted from the banana on to the GNT base material. Besides, the difference in the energy band gap of GNT upon emission of VOCs from banana leads to the use of GNT as a chemiresistor to assess fruit freshness with adsorption studies. Moreover, we suggest the use of GNT to discriminate the fruit freshness of banana through the adsorption process of VOCs on to GNT"
Keywords:		"Adsorption Electrons Models, Molecular Musa/*chemistry Nanotubes/*chemistry Volatile Organic Compounds/*chemistry Banana Germanene Nanotube Volatile organic compounds;"
Notes:		"MedlineSrimathi, U Nagarajan, V Chandiramouli, R eng 2018/05/08 J Mol Graph Model. 2018 Jun; 82:129-136. doi: 10.1016/j.jmgm.2018.04.009. Epub 2018 Apr 27"