Boron nitride nanotubes (BNNTs) as a potential sensor for detection of hydroperoxyl radial (HO2): A DFT study
کد مقاله : 1065-PHYSCHEM20
مطهره نورمحمدبیگی، محمد سلیمان نژاد *
عضو هیئت علمی
چکیده مقاله:
In this present study, the adsorption behavior of HO2 radical on the exterior surface of (5, 0) zigzag boron nitride nanotube (BNNT) using density functional theory (DFT) has been investigated. The electronic structures and geometries of studied complexes were calculated at B3LYP-D3/6-31++G (d, p) computational level. After full optimization without symmetry constrain, three desirable configurations (A, B, C) were obtained. The value of adsorption energy for the most stable configuration (A) is computed -0.68 eV, indicating physisorption process. Meaningful change of HOMO-LUMO gap after adsorption process confirming BNNT can be introduced as a promising sensor for sensing of HO2 radical.
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