M Noormohammadbeigi - Department of Chemistry, Lorestan University, Khorram Abad, ۴۴۳۱۶-۶-۸۱۵۱, Iran
M Solimannejad - Department of Chemistry, Faculty of Science, Arak University, Arak, ۳۸۱۵۶-۸-۸۳۴۹, Iran

In this present study, the adsorption behavior of HO2 radical on the exterior surface of (5, 0) zigzag boronnitride nanotube (BNNT) using density functional theory (DFT) has been investigated. The electronic structures andgeometries of studied complexes were calculated at B3LYP-D3/6-31++G (d, p) computational level. After fulloptimization without symmetry constrain, three desirable configurations (A, B, C) were obtained. The value ofadsorption 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 promisingsensor for sensing of HO2 radical.

BNNT; HO2; DFT; DOS