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Effect of COOH and NH2CO Functional Groups on the Molecular and Electronic Properties of Boron-Nitride 53 Zigzag Nanotube

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The geometric and electronic structures of functionalized boron-nitride 53 zigzag nanotube (BN53zz NT) with COOH and NH2CO groups were studied by means of the B3LYP hybrid density functional method using 6-31G(d) basis set. The position of these groups on the sidewall of tube plays an important role on the tube-radical interaction. Two types of functionalized nanotubes were found in interaction between these radicals and nanotube. It is energetically favorable for COOH and NH2CO radicals to interact with B atom of nanotube. The energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), hardness , softness S and electrophilicity index for radicals, boron-nitride nanotube and different configurations of functionalized boron-nitride nanotubes in gas and polar solvent phases were calculated. Results indicate that the functionalization results significant changes in their electronic properties. It is predicted that the conductivity of the nanotube increases upon adsorption of COOH and NH2CO radicals on the tube. The results obtained by natural bond orbital (NBO) analysis have shown that in two kinds of functionalized complexes, the charge transfer occurs from nanotube to functional groups. The theory of atoms in molecules (AIM) was also applied to characterized nature of C–B bond in these nanotubes.
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Document Type: Research Article

Publication date: April 1, 2015

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