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(Color online) Atomic configuration of (a) a tungsten carbide sheet and (b) a tungsten carbide nanotube with a hydrogen molecule.
(Color online) Binding energy of a hydrogen atom as a function of its distance from the outer wall of the WCNT (10, 0).
(Color online) Total energy of a hydrogen molecule as a function of its distance from the outer wall of the WCNT (10, 0). The inset shows similar results for a hydrogen molecule approaching the CNT (10, 0).
(Color online) Contribution of one of the two H atoms, the C atom, and the W atom to which was bonded to the PDOS. The inset shows the fine view of PDOS near the Fermi level. The dashed line indicates the Fermi level .
Bond length in the fully optimized tungsten carbide bulk, planner structure, and nanotube.
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