Novel method to detect the lung cancer biomarker volatiles using hydrogen vacant silicane nanosheets: A DFT investigation

Publication date: 15 August 2018Source: Computational and Theoretical Chemistry, Volume 1138Author(s): V. Nagarajan, R. ChandiramouliAbstractUsing first-principles calculation, the electronic properties including geometrical stability of bare (BSi) and hydrogenated silicene (HSi) and hydrogen vacant silicane sheets (HvSi) are investigated. The geometrical stability of BSi, HSi and HvSi nanosheets are ensured in accordance with the formation energy and phonon band structure. The prime emphasis of the proposed work is to detect the exhaled human breath biomarkers and to detect the earlier stage of lung cancer disease using HvSi base material. Moreover, the adsorption of various breath biomarkers namely, 2,3,4-trimethyl hexane, 4-methyl octane, ethyl benzene and undecane molecules on HvSi material is explored with essential parameters namely Bader charge transfer, energy gap, adsorption energy and average energy gap variation. Moreover, the interaction of biomarkers with HvSi base material changes the adsorption energy of the base material, which is noticed to be in the range of −0.778 to −1.274 eV. The novel feature of the present study is to detect the lung cancer disease at the earlier stage upon adsorption of breath biomarkers on HvSi nanosheets.Graphical abstract

Source: Computational and Theoretical Chemistry - July 6, 2018 Category: Chemistry Source Type: research