Isotopic and spin selectivity of H_2 adsorbed in bundles of carbon nanotubes

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.Comment: Paper submitted to Phys.Rev. B; 17 pages, 2 tables, 6 figure

An Effective-Medium Tight-Binding Model for Silicon

A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating the energy of an atom in the system of interest a reference system is introduced where the local surroundings are similar. The energy of the reference system can be calculated selfconsistently once and for all while the energy difference to the reference system can be obtained approximately. We propose to calculate it using the tight-binding LMTO scheme with the Atomic-Sphere Approximation(ASA) for the potential, and by using the ASA with charge-conserving spheres we are able to treat open system without introducing empty spheres. All steps in the calculational method is {\em ab initio} in the sense that all quantities entering are calculated from first principles without any fitting to experiment. A complete and detailed description of the method is given together with test calculations of the energies of phonons, elastic constants, different structures, surfaces and surface reconstructions. We compare the results to calculations using an empirical tight-binding scheme.Comment: 26 pages (11 uuencoded Postscript figures appended), LaTeX, CAMP-090594-

Friction Properties of Carbon Nano-Onions from Experiment and Computer Simulations

International audienceThe carbon nano-onion can be considered as a new kind of interesting lubricating nanoparticle. Used as lubricant additives, carbon nano-onions lead to a strong reduction of both friction and wear, even at low temperature. To better elucidate the mechanisms by which these processes occur, coupled experimental and computational investigations are carried out. In addition, it is found that lubricious iron oxide nanoparticles are generated in the core of the steel contact through mechanisms that are not yet known. The molecular dynamics simulations of carbon onions placed between sliding diamond-like carbon surfaces at high contact pressure indicate that the lubrication mechanism of the onions is based on a coupled process of rolling and sliding inside the contact area. We conclude that most of carbon onions seem to remain intact under friction processes and do not generate graphitic planes, which is in contrast to the previously determined behavior of MoS2 fullerenes that are mainly exfoliated inside the contact area and liberate lubricating lamellar sheets of h-MoS2