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We explore by molecular dynamic simulations the thermodynamical behavior of an anomalous fluid confined inside rigid and flexible nanopores. The fluid is modeled by a two length scale potential. In the bulk this system exhibits the density…
In this work, we explore the structure of single-wall boron nanotubes with large diameters (about 21~{\AA}) and a broad range of surface densities of atoms. The computations are done using an evolutionary approach combined with a nearest…
We have made a systematic theoretical study to determine which are the most stable structures for substitutional nitrogen defects in carbon nanotubes, by making total energy calculations via DFT. These calculations were made for a (5,5) and…
We calculate the current and electrostatic potential drop in metallic carbon nanotube wires self-consistently, by solving the Green's function and electrostatics equations in the ballistic case. About one tenth of the applied voltage drops…
Interfacial friction plays a crucial role in the mechanical properties of carbon nanotube based fibers, composites, and devices. Here we use molecular dynamics simulation to investigate the pressure effect on the friction within carbon…
We report the results of a model calculation for studying the effects of hydrostatic pressure on a bunch of carbon nanotubes. At pressures that we work with, the deformation in axial direction comes out to be negligibly small. We find that…
By means of Diffusion Monte Carlo calculations, we obtained the complete phase diagrams of H$_2$ adsorbed on the outer surface of isolated armchair carbon nanotubes of radii ranging from 3.42 to 10.85 \AA. We only considered density ranges…
The present paper investigates the cross-sectional morphology of Multiwalled Carbon Nanotubes (MWNTs) restrained radially and circumferentially by an infinite surrounding elastic medium, subjected to uniform external hydrostatic pressure.…
Semiconducting single-walled carbon nanotubes are studied in the diffusive transport regime. The peak mobility is found to scale with the square of the nanotube diameter and inversely with temperature. The maximum conductance, corrected for…
A simplified theory of the telescopic oscillations in multiwalled carbon nanotubes is developed. The explicit expressions for the telescopic force constants (longitudinal rigidity) and the frequencies of telescopic oscillations are derived.…
On one hand, classical Monte Carlo and molecular dynamics (MD) simulations have been very useful in the study of liquids in nanotubes, enabling a wide variety of properties to be calculated in intuitive agreement with experiments. On the…
The fracture of carbon nanotubes is studied by atomistic simulations. The fracture behavior is found to be almost independent of the separation energy and to depend primarily on the inflection point in the interatomic potential. The rangle…
Exploring various topological states (TS) and topological phase transitions (TPT) has attracted great attention in condensed matter physics. However, so far, there is rarely a typical material system that can be used as a platform to study…
Nanotubes show great promise for miniaturizing advanced technologies. Their exceptional physical properties are intimately related to their morphological and crystal structure. Circumferential faceting of multiwalled nanotubes reinforces…
The temperature dependences of the lifetimes of polycubanes C4+4nH8 with n = 2 - 5 up to their decomposition have been directly calculated using the molecular dynamics method. It has been shown that the activation energy of decomposition of…
Shock wave induced cavitation experiments and atomic force microscopy measurements of flat polyamide and hydrophobized silicon surfaces immersed in water are performed. It is shown that surface nanobubbles, present on these surfaces, do not…
Response of a single-walled carbon nanotube to external electric field, F, is calculated analytically within the classical electrostatics. Field-induced charge density distribution is approximately linear along the axis of metallic nanotube…
Carbon nanotube networks are one of the candidate materials to function as malleable, transparent, conducting films, with the technologically promising application of being used as flexible electronic displays. Nanotubes disorderly…
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…
Suspended single-walled carbon nanotube devices comprised of high quality electrical contacts and two electrostatic gates per device are obtained. Compared to nanotubes pinned on substrates, the suspended devices exhibit little hysteresis…