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.
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.
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.
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.
Grand canonical Monte Carlo simulations have been performed to determine the adsorption behavior of Ar and Kr atoms on the exterior surface of a rope (bundle) consisting of many carbon nanotubes. The computed adsorption isotherms reveal phase transitions associated with the successive creation of quasi-one dimensional lines of atoms near and parallel to the intersection of two adjacent nanotubes.
Helium atoms and hydrogen molecules can be strongly bound inside interstitial channels within bundles of carbon nanotubes. An exploration of the low energy and low temperature properties of He-3 atoms is presented here. Recent study of the analogous He-4 system has shown that the effect of heterogeneity is to yield a density of states N(E) that is qualitatively different from the one-dimensional (1D) form of N(E) that would occur for an ideal set of identical channels. In particular, the functional form of N(E) is that of a 4D gas near the very lowest energies and a 2D gas at somewhat higher energies. Similar behavior is found here for He-3. The resulting thermodynamic behavior of this fermi system is computed, yielding an anomalous form of the heat capacity and its dependence on coverage.