Abstract
(a) Optimized structure of AlN-HBC:GLU complex, (b) its MEP, (c) HOMO, and (d) LUMO profiles. Distances are in Å. • HBC, BN-HBC, and AlN-HBC were studied as non-enzymatic glucose sensors using DFT method. • The E g value of HBC and BN-HBC remain almost constant upon adsorption of GLU molecule. • The E g value of AlN-HBC decreases by about −18.48% after GLU adsorption. • Electrical conductance of AlN-HBC becomes 1.2 × 10 5 times higher after GLU adsorption. • AlN-HBC can behave as a selective sensor of GLU in the presence of FRU molecule. Using density functional theory (DFT) method, hexa - peri -hexabenzocoronene (HBC) and its central ring doped analogues (BN-HBC and AlN-HBC) were studied as non-enzymatic glucose sensors. The HOMO-LUMO energy gap (E g ) of pristine HBC and BN-HBC remain almost constant upon adsorption of GLU molecule, and therefore these nanographenes do not show electronic sensitivity toward GLU molecule. The E g value of AlN-HBC decreases by about −18.48% after GLU adsorption and the electrical conductance of AlN-HBC turns out to be 1.2 × 10 5 times higher after adsorption of GLU molecule. AlN-HBC can behave as a selective sensor of GLU in the presence of FRU molecule.
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