Nitrogen mustard gas molecules and α-arsenene nanosheet interaction studies - A DFT insight

Bis(2-chloroethyl)ethylamine (HN-1) and Bis(2-chloroethyl)methylamine (HN-2) are two classifications under the blistering agents, which are taken as target nitrogen mustard gas in the current research. alpha-arsenene nanosheets in its puckered configuration, are employed as a prime material to detect the above mentioned gas molecules. The chemo-sensing nature of the base material towards the target gas is ascertained with the assistance of electronic and surface assimilating attributes with the help of density functional theory technique. Initially, the geometric firmness of the base material is ensured with formation energy, which was computed to be -4.262 eV/atom, and we studied the electronic properties like the density of states spectrum, band structure, and electron density. Furthermore, surface assimilating attributes like Bader charge transfer, adsorption energy, average energy gap variation are estimated at atomistic levels using ATK-VNL package. The adsorption of nitrogen mustard gas molecules on alpha-arsenene nanosheets shows physisorption type of binding. The average energy gap variation of alpha-arsenene nanosheets upon adsorption of nitrogen mustard gas molecules ranges from 1.33 to 4.1%. Hence, the results suggest that alpha-arsenene nanosheets can be used as a chemical nanosensor for nitrogen mustard gas. (C) 2019 Elsevier Inc. All rights reserved.