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Register a new userSelf-Collapse and Sliding of Nanotubes in a Bundle
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Nicola Maria Pugno
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We have discovered that the influence of the surrounding nanotubes in a bundle is similar to that of a liquid having surface tension equal to the surface energy of the nanotubes. This surprising behaviour is confirmed by the calculation of the self-collapse diameters of nanotubes in a bundle. Other systems, such as peapods, fullerites, are similarly treated, including the effect of the presence of a solvent. Finally, we have evaluated the strength and toughness of the nanotube bundle, with or without collapsed nanotubes, assuming a sliding failure.
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We discovered in simulations of sliding coaxial nanotubes an unanticipated example of dynamical symmetry breaking taking place at the nanoscale. While both nanotubes are perfectly left-right symmetric and nonchiral, a nonzero angular momentum of phonon origin appears spontaneously at a series of critical sliding velocities, in correspondence with large peaks of the sliding friction. The non-linear equations governing this phenomenon resemble the rotational instability of a forced string. However, several new elements, exquisitely nano appear here, with the crucial involvement of Umklapp and of sliding nanofriction.
We study the low temperature phase behavior of hydrogen within a bundle of carbon nanotubes. Because the carbon environment weakens the attraction between molecules within the same interstitial channel (IC), the ground state of the one-dimensional (1D) system is an uncondensed gas. When the screened attractive interaction between molecules in adjacent ICs is taken into account, the hydrogen ground state is a quasi-1D liquid. The critical temperature of this system is estimated.
The so-called interlayer-sliding ferroelectricity was recently proposed as an unconventional route to pursuit electric polarity in van der Waals multi-layers, which was already experimentally confirmed in WTe$_2$ bilayer even though it is metallic. Very recently, another van der Waals system, i.e., the ZrI$_2$ bilayer, was predicted to exhibit the interlayer-sliding ferroelectricity with both in-plane and out-of-plane polarizations [Phys. Rev. B textbf{103}, 165420 (2021)]. Here the ZrI$_2$ bulk is studied, which owns two competitive phases ($alpha$ textit{vs} $beta$), both of which are derived from the common parent $s$-phase. The $beta$-ZrI$_2$ owns a considerable out-of-plane polarization ($0.39$ $mu$C/cm$^2$), while its in-plane component is fully compensated. Their proximate energies provide the opportunity to tune the ground state phase by moderate hydrostatic pressure and uniaxial strain. Furthermore, the negative longitudinal piezoelectricity in $beta$-ZrI$_2$ is dominantly contributed by the enhanced dipole of ZrI$_2$ layers as a unique characteristic of interlayer-sliding ferroelectricity, which is different from many other layered ferroelectrics with negative longitudinal piezoelectricity like CuInP$_2$S$_6$.
The generalized tight-binding model, based on the subenvelope functions of distinct sublattices, is developed to investigate the magnetic quantization in sliding bilayer graphenes. The relative shift of two graphene layers induces a dramatic transformation between the Dirac-cone structure and the parabolic band structure, and thus leads to drastic changes of Landau levels (LLs) in the spatial symmetry, initial formation energy, intergroup anti-crossing, state degeneracy and semiconductor-metal transition. There exist three kinds of LLs, i.e., well-behaved, perturbed and undefined LLs, which are characterized by a specific mode, a main mode plus side modes, and a disordered mode, respectively. Such LLs are clearly revealed in diverse magneto-optical selection rules. Specially, the undefined LLs frequently exhibit intergroup anti-crossings in the field-dependent energy spectra, and show a large number of absorption peaks without optical selection rules.
A new class of tetragonally symmetric 2D octagonal family of monolayers (o-MLs) has emerged recently and demands understanding at the fundamental level. o-MLs of metal nitride and carbide family (BN, AlN, GaN, GeC, SiC) along with C and BP are computationally designed and their stability and electronic structure are investigated. These binary o-MLs show mixed ionic and covalent bonding with the hybridized p states dominating the electronic structure around the Fermi level. Geometric and structural similarity of o-C and o-BN has been exploited to form patterned hybrid o-MLs ranging from metallic to insulating phases. Stacking of zigzag buckled o-MLs results in stable body centered tetragonal (bct)-bulk phase that is suitable for most materials from group IV, III-V and II-VI. Vertically cut chunks of o-BN and o-C bulk or stacking of o-rings, unlike rolling of hexagonal (h)-ML, provide a plausible way to form very thin o-nanotubes (o-NT). Confined and bulk structures formed with an octagonal motif are of fundamental importance to understand the underlying science and for technological applications.
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