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Investigation on adsorption features of nitroglycerin on novel red tricycle arsenene nanosheet - A first-principles
J Princy Maria1, V Nagarajan1, R Chandiramouli1
1School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India.
Abstract:
The chemo sensing features of red tricycle arsenene nanosheet (RTANS), a monolayer obtained from allotropes of arsenic is employed in sensing the hazardous vapor nitroglycerin (NG) based on the first-principles investigation. The computations are carried out with the ATK-VNL package. The stability of the RTANS is validated by its formation energy, which is calculated as -4.171 eV/atom. The adsorption energy, Bader charge transfer, energy gap, and its variation after adsorption are the essential parameters that hold up the discussion on RTANS base material as an efficient chemical sensor. Moreover, the target vapor NG is physisorbed on RTANS. Besides, all the essential parameters have been investigated for the interaction of NG on RTANS. The comprehensive study reveals that RTANS can be used as a chemical sensor for the detection of nitroglycerin vapors.
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