Carbon nanotubes are considered as promising nanoscale materials because of their unique structural, mechanical, and electronic properties. From the unique structure of long seamless cylindrical shape, it would be applied as effective nano-channels for mass transfer and relevant container for hydrogen molecules. We study hydrogen transport mechanisms in single-walled carbon nanotube (SWNT) for various chiral indices and different peculiarities, using the molecular dynamics simulation and quantum mechanics. The behavior of hydrogen molecules (H2) inside a SWNT is analyzed using mean-square displacements. From the quantum mechanics, also, the electronic density of SWNT is calculated for verifying the smooth characteristics of inner surfaces of nanotubes.

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