Superfluid behavior of quasi-one-dimensional<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>p</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>inside a carbon nanotube

Rossi, Maurizio; Ancilotto, Francesco

doi:10.1103/physrevb.94.100502

Cited by 14 publications

(24 citation statements)

References 57 publications

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“…This configuration is very close to the one obtained in Ref. [28] for the same nanotube. In our case, we obtain the potential U (r) as a sum of the interaction that an H 2 molecule located at an r distance to the center would feel due to the C atoms of the nanotube and the H 2 molecules of the inert layer.…”

Section: Methodssupporting

confidence: 90%

“…Quantum Monte Carlo calculations of hydrogen adsorbed inside narrow pores of different size and nature have been performed showing, in some cases, the existence of inner channels which behave as effec-tively one-dimensional systems. Interestingly, a recent ground-state quantum Monte Carlo calculation [28] has shown that the inner channel of p-H 2 adsorbed inside a (10,10) armchair carbon nanotube is superfluid.…”

Section: Introductionmentioning

confidence: 99%

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Luttinger parameter of quasi-one-dimensional para−H2

2017

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We have studied the ground-state properties of para-hydrogen in one dimension and in quasione-dimensional configurations using the path integral ground state Monte Carlo method. This method produces zero-temperature exact results for a given interaction and geometry. The quasione-dimensional setup has been implemented in two forms: the inner channel inside a carbon nanotube coated with H2 and a harmonic confinement of variable strength. Our main result is the dependence of the Luttinger parameter on the density within the stable regime. Going from one dimension to quasi-one dimension, keeping the linear density constant, produces a systematic increase of the Luttinger parameter. This increase is however not enough to reach the superfluid regime and the system always remain in the quasi-crystal regime, according to Luttinger liquid theory.

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Section: Methodssupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Luttinger parameter of quasi-one-dimensional para−H2

2017

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“…As a model system in previous studies 12,13,56 and to simulate realistic experimental conditions, 7,8 we have performed adsorbate wave-function calculations considering a long carbon nanotube of helicity index (10,10) and diameter of 13.56 Å. Moreover, this diameter fits very well with the expected distance in the hcp structure of the bulk crystal.…”

Section: Adsorbate Wave-functionsmentioning

confidence: 72%

“…In this sense, the experimental observation of hcp structures for adsorbates characterized by very weak interactions such as D 2 -D 2 is relevant and needs a fundamental understanding. Very recent studies have addressed the possible existence of either a superfluid 12 or a crystalline phase 13,14 for parahydrogen molecules inside carbon nanotubes at zero temperature 12,14 or temperatures below 4 K, 13 revealing the impact of quantum nuclear effects (see also ref. 15 for a recent review).…”

Section: Introductionmentioning

confidence: 99%

Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing

Lara‐Castells

Hauser

Mitrushchenkov

et al. 2017

Phys. Chem. Chem. Phys.

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An ab initio study of quantum confinement of deuterium clusters in carbon nanotubes is presented.First, density functional theory (DFT)-based symmetry-adapted perturbation theory is used to derive parameters for a pairwise potential model describing the adsorbate-nanotube interaction. Next, we analyze the quantum nuclear motion of N D 2 molecules (N o 4) confined in carbon nanotubes using a highly accurate adsorbate-wave-function-based approach, and compare it with the motion of molecular hydrogen. We further apply an embedding approach and study zero-point energy effects on larger hexagonal and heptagonal structures of 7-8 D 2 molecules. Our results show a preference for crystalline hexagonal close packing hcp of D 2 molecules inside carbon nanotubes even at the cost of a reduced volumetric density within the cylindrical confinement.

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“…8 For the particular case of molecular hydrogen inside carbon nanotubes, a quantuminduced reversed trend in H 2 and D 2 diffusion rates upon lowering the temperature was experimentally detected 9 and theoretically confirmed. 10 The impact of quantum nuclear effects has also been highlighted when characterizing the (superfluid or crystalline) phase of parahydrogen molecules inside carbon nanotubes at zero 11,12 and ultra-low temperatures. 13 Recent studies using high-resolution neutron spectroscopy have allowed to accurately characterize the motion of molecular hydrogen under the confinement conditions provided by carbon-based nanoporous materials such as carbon nanohorns 14 and aligned carbon nanotubes.…”

Section: Introductionmentioning

confidence: 99%

Spectroscopy of a rotating hydrogen molecule in carbon nanotubes

Lara‐Castells

Mitrushchenkov

2019

Phys. Chem. Chem. Phys.

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A first-principles study of the spectroscopy of a single hydrogen molecule rotating inside and outside of carbon nanotubes is presented. Density functional theory (DFT)-based symmetry-adapted perturbation theory (SAPT) is applied to analyze the influence of the rotation in the dispersionless and dispersion energy contributions to the adsorbate-nanotube interaction. A potential model for the H2-nanotube interaction is proposed and applied to derive the molecular energy levels of the rotating hydrogen molecule. The SAPT-based analysis shows that a subtle balance between the dispersionless and dispersion contributions is key in determining the angular dependence of the H2-nanotube interaction, which is strongly influenced by the diameter of the carbon nanotubes. As a consequence, the structure of molecular energy levels is very different in wide and narrow nanotubes with the diameter above and below 1 nanometer, respectively. Strong anisotropy effects lead to a rather constrained rotation of molecular hydrogen inside narrow nanotubes.

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Superfluid behavior of quasi-one-dimensionalp−H2inside a carbon nanotube

Abstract: 4ε σ z m − σ z m/2 obtaining ε = 8.485 K, σ = 2.726A and m = 9.230 for the (10,10) CNT and ε = 3.683 K, σ = 2.658Å and m = 8.957 for the (15,15) one.

Cited by 14 publications

References 57 publications

Luttinger parameter of quasi-one-dimensional para−H2

Luttinger parameter of quasi-one-dimensional para−H2

Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing

Spectroscopy of a rotating hydrogen molecule in carbon nanotubes

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