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. 2020 Jul 23;21(15):5211. doi: 10.3390/ijms21155211

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© 2020 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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(a) Optimized structure of a pristine (8,0) single-wall carbon nanotube (SWCNT) and (b) its corresponding energy band structure, showing semiconducting behavior with an energy bandgap of 0.643 eV. The dotted green line indicates the Fermi level, which is set to zero. Different adsorption sites on an SWCNT (Ho: hollow, A: axial, Z: zigzag, and T: top). (c) The optimized molecular structure of Hydrogen peroxide (H₂O₂). (d) The most stable adsorption configuration of H₂O₂ on pristine SWCNT. Distances are given in the unit of Å. The red and black dotted arrows present the diameter of the nanotube parallel and perpendicular orientation to the axis of the nanotube, respectively.