R Moladoust - Department of Chemistry, University of Mohaghegh Ardabili, Ardabil, ۵۶۱۹۹۱۱۳۶۷, Iran
S.M Mousavi-Khoshdel - Department of Chemistry, Iran University of Science and Technology, Tehran, ۱۶۸۴۶۱۳۱۱۴, Iran
E Vessally - Department of Chemistry, Payame Noor University, Zanjan, Iran

In order to explore a novel sensor to detect the cyanogen chloride (CNCl) molecule, we study the adsorption and electronic properties of the interaction CNCl with the pristine and Al-doped boron nitride nanosheet using density function theory. The most stable adsorption geometries, adsorption energies, charge transfers, and density of states of these systems are thoroughly discussed. Comparing the results of the pristine BN nanosheet with CNCl, we found that Al-doped BN nanosheet is more sensitive to the CNCl molecule, which is indicated by the calculated optimized geometry and electronic properties of these systems. Al-doped BN nanosheet is expected to be a potential candidate for detecting of toxic CNCl molecule.

Gas Sensor; Cyanogen Chloride; BN nanosheet; DFT