Surface Modification of Carbon Nanotubes with Nitrenes: A DFT Study

Abstract

Using density functional theory, the chemical functionalization of a carbon nanotube (CNT) was investigated through the following reaction which has been previously reported by experimentalists: CNT + X₃SiN = N = N → X₃SiN–CNT + N₂, where X = H, CH₃, F, and NH₂. The silyl nitrene (R₃SiN-) preferentially attaches to a diagonal bond of CNT. Reaction energies are predicted to be –35.4 to –53.3 kcal/mol. The structural, energetic, and electronic properties of the functionalized-CNT were investigated. Upon the functionalization, HOMO-LUMO energy gap, Fermi level, HOMO, and LUMO energies of the CNT are decreased and its work function is increased. Furthermore, the CNT is transformed from intrinsic semiconductor to a p-type one.

Keywords:

• nanostructures
• surfaces
• ab initio calculations
• electronic structure

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Erratum