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

2011 ◽  
Vol 03 ◽  
pp. 555-563 ◽  
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.

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

2011 ◽  
Vol 26 (22) ◽  
pp. 3958-3966 ◽  
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.

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

2007 ◽  
Vol 111 (20) ◽  
pp. 7376-7383 ◽  
Author(s):  
T. C. Dinadayalane ◽  
Anna Kaczmarek ◽  
Jerzy Łukaszewicz ◽  
Jerzy Leszczynski
Keyword(s):  
Carbon Nanotubes ◽  
Single Walled Carbon Nanotubes ◽  
Hydrogen Atoms ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

scholarly journals DFT Calculations of Hydrogen Adsorption inside Single-Walled Carbon Nanotubes

2018 ◽  
Vol 2018 ◽  
pp. 1-6 ◽  
Author(s):  
Igor K. Petrushenko
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
Hydrogen Molecule ◽  
Hydrogen Adsorption ◽  
Single Walled Carbon Nanotubes ◽  
Binding Energies ◽  
Hydrogen Binding ◽  
Single Walled Carbon ◽  
Hydrogen Molecules ◽  
Walled Carbon Nanotubes

DFT calculations have been performed to study noncovalent interactions of a hydrogen molecule and single-walled carbon nanotubes (SWCNTs) of various diameters. Understanding these interactions is crucial for the development of systems for hydrogen storage and delivery. The barrier and barrier-free introduction of a hydrogen molecule into SWCNTs is observed. It has been found that hydrogen molecules bind differently onto SWCNTs, depending on their diameters and the orientation of an H2 molecule inside the SWCNT. The binding inside SWCNTs with small diameters ((3,3); (4,4)) is very unfavorable; the opposite situation is in the case of larger ((5,5); (6,6)) SWCNTs. Finally, in the case of ((7,7); (8,8)) SWCNTs, the hydrogen binding energies decrease, and their values approach to those of graphene.

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

2002 ◽  
Vol 19 (10) ◽  
pp. 1498-1500 ◽  
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

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

2009 ◽  
Vol 79-82 ◽  
pp. 67-70 ◽  
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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