A DFT study on the detection of isoniazid drug by pristine, Si and Al doped C70 fullerenes
Abstract Using density functional theory calculations, the electronic sensitivity and reactivity of pristine, Al and Si doped C70 fullerenes are inspected toward anti tuberculosis isoniazid (IS) drug. We found that the IS prefers to be physically adsorbed on the pristine C70 via its O head with adsorption energy about 1.3 kcal/mol and no effect on the C70 electrical conductivity. Substituting a C atom of C70 by Al and Si atoms, the C70 reactivity meaningfully increases, and the predicted adsorption energies are about 67.9 and 51.3 kcal/mol, respectively. The HOMO LUMO gap (Eg) and work function of Al C70 are not sensibly affected by the IS drug. While because of a large HOMO destabilization in the Si C70 upon the IS adsorption, the Eg of Si C70 largely decreases from 2.24 to 1.12 eV, increasing its electrical conductivity which can generate an electrical signal. This signal is connected to the presence of IS in the environment. Therefore, we concluded that the Si C70 may be a promising electronic sensor for the IS drug detection. Similar to the case of Al C70, the Fermi level and work function of Si C70 are not sensibly affected by IS adsorption, indicating that the Si C70 can be used only as an electronic sensor not a work function type sensor.