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Register a new userH2 in the interstitial channels of nanotube bundles
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Added by
Maria Carmen Gordillo
Publication date
2003
fields
Physics
and research's language is
English
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The equation of state of H2 adsorbed in the interstitial channels of a carbon nanotube bundle has been calculated using the diffusion Monte Carlo method. The possibility of a lattice dilation, induced by H2 adsorption, has been analyzed by modeling the cohesion energy of the bundle. The influence of factors like the interatomic potentials, the nanotube radius and the geometry of the channel on the bundle swelling is systematically analyzed. The most critical input is proved to be the C-H2 potential. Using the same model than in planar graphite, which is expected to be also accurate in nanotubes, the dilation is observed to be smaller than in previous estimations or even inexistent. H2 is highly unidimensional near the equilibrium density, the radial degree of freedom appearing progressively at higher densities.
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We explore the properties of atoms confined to the interstitial regions within a carbon nanotube bundle. We find that He and Ne atoms are of ideal size for physisorption interactions, so that their binding energies are much greater there than on planar surfaces of any known material. Hence high density phases exist at even small vapor pressure. There can result extraordinary anisotropic liquids or crystalline phases, depending on the magnitude of the corrugation within the interstitial channels.
A theoretical study on the rotational dynamics of H2 molecules trapped in the interstitial channels (ICs) of a carbon nanotube bundle is presented. The potential used in this study is modeled as a sum of atom-atom (C-H) van der Waals interactions and electrostatic interactions of the molecule with the surrounding nanotubes.The rotational energy spectra is calculated using a product wave function, where the coupling between translational and rotational modes is treated in a mean-field manner . Molecular dynamics (MD) simulation study was performed for estimating the hydrogen rotational barrier. Both theoretical calculations and simulation results reveal the existence of a large rotational barrier (~ 40 meV). The consequences of this rotational barrier for the rotational energy levels are worked out in detail.
An analogue to Raoults law is determined for the case of a 3He-4He mixture adsorbed in the interstitial channels of a bundle of carbon nanotubes. Unlike the case of He mixtures in other environments, the ratio of the partial pressures of the coexisting vapor is found to be a simple function of the ratio of concentrations within the nanotube bundle.
Helium atoms are strongly attracted to the interstitial channels within a bundle of carbon nanotubes. The strong corrugation of the axial potential within a channel can produce a lattice gas system where the weak mutual attraction between atoms in neighboring channels of a bundle induces condensation into a remarkably anisotropic phase with very low binding energy. We estimate the binding energy and critical temperature for 4He in this novel quasi-one-dimensional condensed state. At low temperatures, the specific heat of the adsorbate phase (fewer than 2% of the total number of atoms) greatly exceeds that of the host material.
We report a first principles analysis of electronic transport characteristics for (n,n) carbon nanotube bundles. When n is not a multiple of 3, inter-tube coupling causes universal conductance suppression near Fermi level regardless of the rotational arrangement of individual tubes. However, when n is a multiple of 3, the bundles exhibit a diversified conductance dependence on the orientation details of the constituent tubes. The total energy of the bundle is also sensitive to the orientation arrangement only when n is a multiple of 3. All the transport properties and band structures can be well understood from the symmetry consideration of whether the rotational symmetry of the individual tubes is commensurate with that of the bundle.
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