Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 100, Issue -, Pages -Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2020.107653
Keywords
Tricycle arsenene; Nitroglycerin; Formation energy; Adsorption; Chemical sensor
Categories
Funding
- Nano Mission Council Department of Science & Technology, India [SR/NM/NS-1011/2017(G)]
Ask authors/readers for more resources
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. (C) 2020 Elsevier Inc. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available