Ab initio simulation of helium inside carbon nanotubes

In present work we consider the complex behaviour of quantum liquids like liquid He-4 inside carbon nanotubes. Interactions between helium atoms and carbon atoms of the short-length atomistic model and model with periodical boundary conditions of carbon nanotube were studied via ab initio quantum si...

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Bibliographic Details
Published in:Journal of physics. Conference series 2011-10, Vol.324 (1), p.012040-8
Main Authors: Timerkaeva, D B, Stutzmann, V, Minisini, B, Tayurskii, D A
Format: Article
Language:English
Subjects:
Boundary conditions
Carbon
Carbon nanotubes
Computer simulation
Confinement
Helium
Helium atoms
Liquids
Physics
Tubes
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Summary:In present work we consider the complex behaviour of quantum liquids like liquid He-4 inside carbon nanotubes. Interactions between helium atoms and carbon atoms of the short-length atomistic model and model with periodical boundary conditions of carbon nanotube were studied via ab initio quantum simulations. Effects of geometrical confinement of the tube on the He behaviour inside CNT (13,0) have been explored. Nanotubes with typical average diameter of 10 angstroms are under consideration.
ISSN:1742-6596
1742-6588
1742-6596
DOI:10.1088/1742-6596/324/1/012040