Detection of Cyanogen Halides by B36 Nanocluster: DFT Study

Document Type : Regular Article


1 Department of Nanotechnology, Graduate University of Advanced Technology, Kerman, Iran.

2 Semiconductors group, Institute of Science and High Technology and Environmental Sciences, Graduate University of Advanced Technology, Kerman, Iran.


The adsorption of cyanogen halide gases (CNX) onto the surface of B36 nanocluster was investigated using density functional theory (DFT). The results show the N-head of CNX molecules interact strongly with the B36 nanocluster and adsorption sites on the edge of B36 nanocluster are more reactive than other sites. The nature of the interaction and binding properties of CNX and B36 nanocluster are calculated by molecular orbitals (HOMO and LUMO), topological analysis, global reactivity parameters, density of states, analysis of bond length and bond order. The calculations showed that the electrical conductivity of B36 nanocluster significantly increases in the presence of CNX molecules. These results suggest that the B36 nanocluster may be used in designing CNX sensors.