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The dissociation of SO3 molecules on the walls of armchair (m, m) (m=3, 5) and zigzag (n, 0) (n=5–10) single-wall carbon nanotubes (SWCNTs) was investigated using first-principles calculations. The calculated reaction enthalpies and energy barriers show a nearly linear decrease with decreasing tube diameter. Our results indicate that the dissociation of SO3 on the walls of SWCNTs is strongly dependent...
The potential energies of van der Waals (VDW) interactions between two parallel, infinitely long and perfect SWNTs with identical, and different sizes were studied based on the continuum Lennard–Jones model. The conclusion of Girifalco’s work on (n,n) SWNTs that the potentials of SWNT–SWNT fell on a single curve, is also applicable to SWNTs with different sizes. We further obtained the corresponding...
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