A computational study of interaction Cyanogen Bromide with pristine and H+ ion functionalized on boron nitride nanocage

Boron nitride nanocluster (B12N12) is one of the known stable sorts of small III–V fullerenes that are analogous of carbon-based fullerenes. The formation energy of B12N12 is ‒298.3 Kcal/mol, and it consists of six tetragonal and eight hexagonal BN rings satisfying the isolated tetragonal rule [1]. B12N12 nanocluster is favorable for numerous experimental and theoretical studies due to the excellent properties like wide bandgap, low dielectric constant, oxidation stability, high thermal conductivity and high temperature [2]. Following our previous studies [3-4], in this project we decided to determine the potential of the B12N12 nanocluster in presences of 1H+, 2H+, 3H+ ions functionalized on the adsorption and detection of BrCN molecule. The calculated results indicate that the adsorption of BrCN on the surface of H+ ions funtionlized B12N12 is exothermic and the adsorption energy increase with incrising H+ ions. The TDOS and PDOS plots reveal that the interaction of BrCN with B12N12 nanocage in the HOMO region is more than LUMO region. The quantum parameters ,Atom in molecule (AIM), Reduced density gradient (RDG) results confirm that the adsorption of BrCN on the surface of H+ ions functionlized is stronger than pure B12N12. The calculted result demonstrate that with functionlizing H+ ions the sensivity of nanocage for adsorbing and detecting BrCN increase significantly.

کلیدواژه ها:

H+ ions functionlized ، B12N12 ، AIM ، DFT ، RDG