Detection of Chrysene as a toxic aromatic compound by boron nitride nanorings: A computational DFT study of NMR parameters

Exploring a novel sensor for detection of toxic aromatic compounds, interaction of pristine single wall boron nitride (4, 4) armchair nanoring (SWBNNR) was investigated using the density-functional theory within the local density approximation. It was found that the pristine BNNR can effectively interact with Chrysene as an aromatic compound, so that their electronic and structural properties are changed upon exposure to aromatic compounds. It was found that the Chrysene molecule behaves as an electron acceptor in the presence of the BNNR. In a more stable configuration, the binding energy is much stronger, suggesting that the interaction is through a chemisorption process. It seems that boron nitride nanoring is a suitable semiconductor after doping, and in the presence of Chrysene an electrical signal is generating directly and therefore can potentially be used for Chrysene sensors

کلیدواژه ها:

Aromatic compounds ، Boron nitride nanoring ، Chrysene ، Density functional theory ، Natural bond orbital ، NMR