Nanoporous materials have the potential to be used as \emph{molecular sieves} to separate chemical substances in a mixture via selective adsorption and kinetic sieving. The separation of isotopologues is also possible via the so-called \emph{quantum sieving} effect: the different effective size of isotopologues due to their different ZPE. Here we compare the diffusion rates of Hydrogen and Deuterium in (8,0) Single Walled Carbon Nanotubes obtained through quantum dynamics methods. The diffusion channels obtained present important contributions from resonances connecting the potential wells. These resonances, which are more important for H$_2$ than for D$_2$, increase the low-temperature diffusivity of both isotopologues, but prevent the inverse kinetic isotope effect reported for similar nanostructured systems.
A molecular sieve for hydrogen is presented based on a carbon nanotube intramolecular junction and a $C_{60}$. The small interspace formed between $C_{60}$ and junction provides a size changeable channel for the permselectivity of hydrogen while blocking $Ne$ and $Ar$. The sieving mechanism is due to the high compressibility of hydrogen.
Magnetotransport measurements in large diameter multiwall carbon nanotubes (20-40 nm) demonstrate the competition of a magnetic-field dependent bandstructure and Altshuler-Aronov-Spivak oscillations. By means of an efficient capacitive coupling to a backgate electrode, the magnetoconductance oscillations are explored as a function of Fermi level shift. Changing the magnetic field orientation with respect to the tube axis and by ensemble averaging, allows to identify the contributions of different Aharonov-Bohm phases. The results are in qualitative agreement with numerical calculations of the …
In this work, we use three different numerical techniques to study the charge transport properties of a system in the two-level SU(2) (2LSU2) regime, obtained from an SU(4) model Hamiltonian by introducing orbital mixing of the degenerate orbitals via coupling to the leads. SU(4) Kondo physics has been experimentally observed, and studied in detail, in Carbon Nanotube Quantum Dots. Adopting a two molecular orbital basis, the Hamiltonian is recast into a form where one of the molecular orbitals decouples from the charge reservoir, although still interacting capacitively with the other molecular…
We investigate experimentally the supercurrent in a clean carbon nanotube quantum dot, close to orbital degeneracy, connected to superconducting leads in a regime of strong competition between local electronic correlations and superconducting proximity effect. For an odd occupancy of the dot and intermediate coupling to the reservoir, the Kondo effect can develop in the normal state and screen the local magnetic moment of the dot. This leads to singlet-doublet transitions that strongly affect the Josephson effect in a single-level quantum dot: the sign of the supercurrent changes from positive…
We have studied the high-bias transport properties of the different shells that constitute a multiwalled carbon nanotube. The current is shown to be reduced as the shell diameter is decreased or the length is increased. We assign this geometrical dependence to the competition between electron-phonon scattering process and Zener tunneling.
We show that strong Luttinger correlations of the electron liquid in armchair carbon nanotubes lead to a significant enhancement of the onset temperature of the putative twist Peierls instability. The instability results in a spontaneous uniform twist deformation of the lattice at low temperatures, and a gapped ground state. Depending on values of the coupling constants the umklapp electron scattering processes can assist or compete with the twist instability. In case of the competition the umklapp processes win in wide tubes. In narrow tubes the outcome of the competition depends on the relat…
The concept of the "Kondo box" describes a single spin, antiferromagnetically coupled to a quantum dot with a finite level spacing. Here, a Kondo box is formed in a carbon nanotube interacting with a localized electron. We investigate the spins of its first few eigenstates and compare them to a recent theory. In an 'open' Kondo-box, strongly coupled to the leads, we observe a non-monotonic temperature dependence of the nanotube conductance, which results from a competition between the Kondo-box singlet and the 'conventional' Kondo state that couples the nanotube to the leads.
In terms of lattice dynamics theory, we study the vibrational properties of the oxygen-functionalized single wall carbon nanotubes (O-SWCNs). Due to the C-O and O-O interactions, many degenerate phonon modes are split and even some new phonon modes are obtained, different from the bare SWCNs. A distinct Raman shift is found in both the radial breathing mode and G modes, depending not only on the tube diameter and chirality but also on oxygen coverage and adsorption configurations. With the oxygen coverage increasing, interesting, a nonmonotonic up- and down-shift is observed in G modes, which …
We investigate the properties of conduction electrons in single-walled armchair carbon nanotubes (SWNT) in the presence of both transverse electric and magnetic fields. We find that these fields provide a controlled means of tuning low-energy band structure properties such as inducing gaps in the spectrum, breaking various symmetries and altering the Fermi velocities. We show that the fields can strongly affect electron-electron interaction, yielding tunable Luttinger liquid physics, the possibility of spin-charge-band separation, and a competition between spin-density-wave and charge-density-…
In a quantum dot hybrid superconducting junction, the behavior of the supercurrent is dominated by Coulomb blockade physics, which determines the magnetic state of the dot. In particular, in a single level quantum dot singly occupied, the sign of the supercurrent can be reversed, giving rise to a pi-junction. This 0-pi transition, corresponding to a singlet-doublet transition, is then driven by the gate voltage or by the superconducting phase in the case of strong competition between the superconducting proximity effect and Kondo correlations. In a two-level quantum dot, such as a clean carbon…
The influence of the electron-vibron coupling on the transport properties of a strongly interacting quantum dot built in a suspended carbon nanotube is analyzed. The latter is probed by a charged AFM tip scanned along the axis of the CNT which induces oscillations of the chemical potential and of the linear conductance. These oscillations are due to the competition between finite-size effects and the formation of a Wigner molecule for strong interactions. Such oscillations are shown to be suppressed by the electron-vibron coupling. The suppression is more pronounced in the regime of weak Coulo…
We calculate the static longitudinal polarizability of single-wall carbon nanotubes in the long wavelength limit taking into account spin-orbit effects. We use a four-orbital orthogonal tight-binding formalism to describe the electronic states and the random phase approximation to calculate the dielectric function. We study the role of both the Rashba as well as the intrinsic spin-orbit interactions on the longitudinal dielectric response, i.e. when the probing electric field is parallel to the nanotube axis. The spin-orbit interaction modifies the nanotube electronic band dispersions, which m…
Spontaneous polygonization for a multi-walled carbon nanotubes (MWCNTs) have been observed for about two decades. In present manuscript, this phenomenon is understood by the competition between cohesion energy (with lattice mismatching effect) and curvature elastic energy of tubes inside the MWCNTs. Based on a continuum elastic model and perturbation analysis, the crucial conditions for spontaneous polygonization of MWCNT is expressed by fundamental parameters of MWCNTs, which are in reasonable agreement with all relevant experiments and computer simulations reported in literatures. Present ap…
We study a carbon nanotube quantum dot embedded into a SQUID loop in order to investigate the competition of strong electron correlations with proximity effect. Depending whether local pairing or local magnetism prevails, a superconducting quantum dot will respectively exhibit positive or negative supercurrent, referred to as a 0 or $π$ Josephson junction. In the regime of strong Coulomb blockade, the 0 to $π$ transition is typically controlled by a change in the discrete charge state of the dot, from even to odd. In contrast, at larger tunneling amplitude the Kondo effect develops for an odd …
In this work we present ab initio calculations of the formation energies and stability of different types of multi-vacancies in carbon nanotubes. We demonstrate that, as in the case of graphene, the reconstruction of the defects has drastic effects on the energetics of the tubes. In particular, the formation of pentagons eliminates the dangling bonds thus lowering the formation energy. This competition leads to vacancies having an even number of carbon atoms removed to be more stable. Finally the appearance of magic numbers indicating more stable defects can be represented by a model for the f…
Quantum dots placed along a vibrating nanotube provide a quantum simulation platform that can directly address the electron-phonon interaction. This offers promising prospects for the search of new quantum materials and the study of strong correlation effects. As this platform is naturally operated by coupling the dots to an electronic reservoir, state preparation is straightforwardly achieved by driving into the steady state. Here we show that for intermediate electron-phonon coupling strength, the system with spin-polarized quantum dots undergoes a Peierls transition into an insulating regim…
We investigate the electronic instabilities of the small-diameter (3,3) carbon nanotubes by studying the low-energy perturbations of the normal Luttinger liquid regime. The bosonization approach is adopted to deal exactly with the interactions in the forward-scattering channels, while renormalization group methods are used to analyze the low-energy instabilities. In this respect, we take into account the competition between the effective e-e interaction mediated by phonons and the Coulomb interaction in backscattering and Umklapp channels. Moreover, we apply our analysis to relevant experiment…
The flow of water in carbon nanochannels has defied understanding thus far, with accumulating experimental evidence for ultra-low friction, exceptionally high water flow rates, and curvature-dependent hydrodynamic slippage. These unique properties have raised considerable interest in carbon-based membranes for desalination, molecular sieving and energy harvesting. However, the mechanism of water-carbon friction remains unknown, with neither current theories, nor classical or ab initio molecular dynamics simulations providing satisfactory rationalisation for its singular behaviour. Here, we dev…
The screening of Coulomb interaction controls many-body physics in carbon nanotubes, as it tunes the range and strength of the force that acts on charge carriers and binds electron-hole pairs into excitons. In doped tubes, the effective Coulomb interaction drives the competition between Luttinger liquid and Wigner crystal, whereas in undoped narrow-gap tubes it dictates the Mott or excitonic nature of the correlated insulator observed at low temperature. Here, by computing the dielectric function of selected narrow- and zero-gap tubes from first principles, we show that the standard effective-…
Quantum phenomena are relevant to the transport of light atoms and molecules through nanoporous two-dimensional (2D) membranes. Indeed, confinement provided by (sub-)nanometer pores enhances quantum effects such as tunneling and zero point energy (ZPE), even leading to quantum sieving of different isotopes of a given element. However, these features are not always taken into account in approaches where classical theories or approximate quantum models are preferred. In this work we present an exact three-dimensional wave packet propagation treatment for simulating the passage of atoms through p…
