Quantum chemical study on the potential application of pristine and BN-doped graphynes for carac drug detection

Abstract The reactivity and electronic sensitivity of the pristine and BN-doped graphynes (BN-G) are scrutinized toward anticancer carac drug in the basis of density functional theory calculations. The drug physically adsorbs via its H atoms on the –C≡C– linkages of the pristine graphyne with adsorption energy about -4.7 kcal/mol and has no impact on its conductance. Replacing a –C≡C– linkage by isoelectronic –B=N– linkage significantly increases the reactivity of graphyne toward the carac drug so that the adsorption energy becomes -22.4 kcal/mol. By the adsorption of carac on the BN-G, the charge transfer is great (∼ 0.23 |e|) from the carac to the sheet, generating a new occupied state higher than the HOMO level of bare BN-G by about 1.31 eV. As a result, the HOMO-LUMO gap of BN-G meaningfully (∼ 45.8%) declines, increasing the electrical conductance which can make an electronic sign by the drug adsorption. The results suggest that the BN-doping makes the graphyne an appropriate candidate for application in carac sensors. Also, a short recovery time about 2.5 s is predicted for BN-G.