Abstract
The most stable cluster of barium titanate (BaTiO3) is used to functionalize the surface and ends of (5,5) single wall boron nitride, silicon carbide, and zinc oxide nanotubes under water environment. The geometry optimization and the effect on the electronic and structural properties are investigated thorough density functional theory calculations. The BaTiO3 cluster is chemisorbed on the surface of the nanotubes enhancing the reactivity and polarity which favors the solubility and dispersion on aqueous solutions. The nanotubes are predicted to preserve their semiconductor character with narrower gap, with the consequent improvement on the conductivity. The work function for the functionalized nanotubes, respect to the pristine systems, is increased, appropriate features for field emission applications.
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