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Register a new userIsotopic and spin selectivity of H_2 adsorbed in bundles of carbon nanotubes
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Due to its large surface area and strongly attractive potential, a bundle of carbon nanotubes is an ideal substrate material for gas storage. In addition, adsorption in nanotubes can be exploited in order to separate the components of a mixture. In this paper, we investigate the preferential adsorption of D_2 versus H_2(isotope selectivity) and of ortho versus para(spin selectivity) molecules confined in the one-dimensional grooves and interstitial channels of carbon nanotube bundles. We perform selectivity calculations in the low coverage regime, neglecting interactions between adsorbate molecules. We find substantial spin selectivity for a range of temperatures up to 100 K, and even greater isotope selectivity for an extended range of temperatures,up to 300 K. This isotope selectivity is consistent with recent experimental data, which exhibit a large difference between the isosteric heats of D_2 and H_2 adsorbed in these bundles.
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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.
Diffusion Monte Carlo calculations on the adsorption of $^4$He in open-ended single walled (10,10) nanotubes are presented. We have found a first order phase transition separating a low density liquid phase in which all $^4$He atoms are adsorbed close to the tube wall and a high density arrangement characterized by two helium concentric layers. The energy correction due to the presence of neighboring tubes in a bundle has also been calculated, finding it negligible in the density range considered.
We present a systematic study of the electronic and magnetic properties of transition-metal (TM) atomic chains adsorbed on the zigzag single-wall carbon nanotubes (SWNTs). We considered the adsorption on the external and internal wall of SWNT and examined the effect of the TM coverage and geometry on the binding energy and the spin polarization at the Fermi level. All those adsorbed chains studied have ferromagnetic ground state, but only their specific types and geometries demonstrated high spin polarization near the Fermi level. Their magnetic moment and binding energy in the ground state display interesting variation with the number of $d-$electrons of the TM atom. We also show that specific chains of transition metal atoms adsorbed on a SWNT can lead to semiconducting properties for the minority spin-bands, but semimetallic for the majority spin-bands. Spin-polarization is maintained even when the underlying SWNT is subjected to high radial strain. Spin-dependent electronic structure becomes discretized when TM atoms are adsorbed on finite segments of SWNTs. Once coupled with non-magnetic metal electrodes, these magnetic needles or nanomagnets can perform as spin-dependent resonant tunnelling devices. The electronic and magnetic properties of these nanomagnets can be engineered depending on the type and decoration of adsorbed TM atom as well as the size and symmetry of the tube. Our study is performed by using first-principles pseudopotential plane wave method within spin-polarized Density Functional Method.
We report measurements of the temperature and gate voltage dependence for individual bundles (ropes) of single-walled nanotubes. When the conductance is less than about e^2/h at room temperature, it is found to decrease as an approximate power law of temperature down to the region where Coulomb blockade sets in. The power-law exponents are consistent with those expected for electron tunneling into a Luttinger liquid. When the conductance is greater than e^2/h at room temperature, it changes much more slowly at high temperatures, but eventually develops very large fluctuations as a function of gate voltage when sufficiently cold. We discuss the interpretation of these results in terms of transport through a Luttinger liquid.
Helium atoms or hydrogen molecules are believed to be strongly bound within the interstitial channels (between three carbon nanotubes) within a bundle of many nanotubes. The effects on adsorption of a nonuniform distribution of tubes are evaluated. The energy of a single particle state is the sum of a discrete transverse energy Et (that depends on the radii of neighboring tubes) and a quasicontinuous energy Ez of relatively free motion parallel to the axis of the tubes. At low temperature, the particles occupy the lowest energy states, the focus of this study. The transverse energy attains a global minimum value (Et=Emin) for radii near Rmin=9.95 Ang. for H2 and 8.48 Ang.for He-4. The density of states N(E) near the lowest energy is found to vary linearly above this threshold value, i.e. N(E) is proportional to (E-Emin). As a result, there occurs a Bose-Einstein condensation of the molecules into the channel with the lowest transverse energy. The transition is characterized approximately as that of a four dimensional gas, neglecting the interactions between the adsorbed particles. The phenomenon is observable, in principle, from a singular heat capacity. The existence of this transition depends on the sample having a relatively broad distribution of radii values that include some near Rmin.
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