• Adsorption of temozolomide chemotherapy drug on the pristine BC 3 NT: quantum chemical study

    12 days ago - By Springer

    Abstract
    Calculations based on the density functional theory were performed to evaluate the electrical response of BC 3 nanotube to temozolomide drug. Pristine BC 3 NT is shown to have a noticeable tendency toward the TMZ molecules, and the adsorption energy for the most stable configuration is about  − 18.84 kcal/mol. By adsorption of TMZ on the BC 3 NT surface, the HOMO-LUMO gap of BC 3 NT dramatically decreases from 2.37 to 1.36 eV, so the electrical conductivity is increased noticeably. Furthermore, the work function of BC 3 NT is influenced by the TMZ adsorption, which substantially...
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