Chemisorption of Hydrogen Atoms on the Sidewalls of Armchair Single-Walled Carbon Nanotubes

We calculate the interaction energy and force between atoms and molecules and single-walled carbon nanotubes described by the Dirac model of graphene. For this purpose the Lifshitz-type formulas adapted for the case of cylindrical geometry with the help of the proximity force approximation are used. The results obtained are compared with those derived from the hydrodymanic model of graphene. Numerical computations are performed for hydrogen atoms and molecules. It is shown that the Dirac model leads to larger values of the van der Waals force than the hydrodynamic model. For a hydrogen molecule the interaction energy and force computed using both models are larger than for a hydrogen atom.

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DISPERSION INTERACTION OF ATOMS WITH SINGLE-WALLED CARBON NANOTUBES DESCRIBED BY THE DIRAC MODEL

International Journal of Modern Physics A ◽

10.1142/s0217751x11054401 ◽

2011 ◽

Vol 26 (22) ◽

pp. 3958-3966 ◽

Cited By ~ 1

Author(s):

YU. V. CHURKIN ◽

A. B. FEDORTSOV ◽

G. L. KLIMCHITSKAYA ◽

V. A. YUROVA

Keyword(s):

Carbon Nanotubes ◽

Hydrogen Atom ◽

Interaction Energy ◽

Hydrogen Molecule ◽

Single Walled Carbon Nanotubes ◽

Hydrogen Atoms ◽

Single Walled Carbon ◽

Atoms And Molecules ◽

Proximity Force Approximation ◽

Walled Carbon Nanotubes

We calculate the interaction energy and force between atoms and molecules and single-walled carbon nanotubes described by the Dirac model of graphene. For this purpose the Lifshitz-type formulas adapted for the case of cylindrical geometry with the help of the proximity force approximation are used. The results obtained are compared with those derived from the hydrodymanic model of graphene. Numerical computations are performed for hydrogen atoms and molecules. It is shown that the Dirac model leads to larger values of the van der Waals force than the hydrodynamic model. For a hydrogen molecule the interaction energy and force computed using both models are larger than for a hydrogen atom.

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First principles study on desorption of chemisorbed hydrogen atoms from single-walled carbon nanotubes under external electric field

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2011.08.015 ◽

2011 ◽

Vol 36 (21) ◽

pp. 13645-13656 ◽

Cited By ~ 9

Author(s):

V.J. Surya ◽

K. Iyakutti ◽

H. Mizuseki ◽

Y. Kawazoe

Keyword(s):

Carbon Nanotubes ◽

Electric Field ◽

External Electric Field ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Hydrogen Atoms ◽

Single Walled Carbon ◽

First Principles Study ◽

Walled Carbon Nanotubes

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Tunable Adsorption and Desorption of Hydrogen Atoms on Single-Walled Carbon Nanotubes

Chinese Physics Letters ◽

10.1088/0256-307x/19/10/330 ◽

2002 ◽

Vol 19 (10) ◽

pp. 1498-1500 ◽

Cited By ~ 14

Author(s):

Zhao Ming-Wen ◽

Xia Yue-Yuan ◽

Ma Yu-Chen ◽

Ying Min-Ju ◽

Liu Xiang-Dong ◽

...

Keyword(s):

Carbon Nanotubes ◽

Single Walled Carbon Nanotubes ◽

Hydrogen Atoms ◽

Adsorption And Desorption ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Structures and Solid-Liquid Phase Transition of High-Density Hydrogen Confined in Single-Walled Carbon Nanotubes

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.79-82.67 ◽

2009 ◽

Vol 79-82 ◽

pp. 67-70 ◽

Cited By ~ 1

Author(s):

Yue Yuan Xia ◽

Ming Wen Zhao ◽

Xiang Dong Liu ◽

Yan Ju Ji

Keyword(s):

Phase Transition ◽

Carbon Nanotubes ◽

Liquid Phase ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Hydrogen Atoms ◽

Liquid Phase Transition ◽

Single Walled Carbon ◽

Solid Liquid ◽

Walled Carbon Nanotubes

Hydrogen with ultrahigh density confined in single-walled carbon nanotubes (SWCNTs) was investigated using density functional theory (DFT) and first principles molecular dynamics simulations (MDSs). Hydrogen atoms injected in to the cages of the SWCNTs via atomic collisions gradually form solid H2 molecular lattice with a characteristic of spiral multi-strands structure. The concentration of H2 confined in the SWCNTs can be as high as ~ 1.77×1023H2 /cm3, and the pressure between the H2 lattice and the wall of the SWCNT can be as high as ~ 77 GPa. When the system was heated to temperature higher than 700K, a solid-liquid phase transition was observed. When temperature rose to 1000K, a few H2 molecules dissociated forming a mixed liquid of H atoms, H2 molecules, and hydrogen trimers. Electron states near the Fermi level were appeared, which were attributed to the H atoms and the trimers. The electronic properties of the quasi-one-dimensional hydrogen confined in the SWNTs were thus substantially changed.

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