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The structural, electronic, optical and vibrational properties of the collapsed (10,10) single-walled carbon nanotube bundle under hydrostatic pressure have been studied by the first-principles calculations. Some features are observed in…

Helium atoms are strongly attracted to the interstitial channels within a bundle of carbon nanotubes. The strong corrugation of the axial potential within a channel can produce a lattice gas system where the weak mutual attraction between…

We investigate the electronic and magnetic properties of hydrogenated carbon nanotubes using ab initio spin-polarized calculations within both the local density approximation (LDA) and the generalized gradient approximation (GGA). We find…

We use ab initio density functional calculations to study hydrogen-induced disintegration of single- and multi-wall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded…

In hydrogen bonded systems, nuclear quantum effects such as zero-point motion and tunneling can significantly affect their material properties through underlying physical and chemical processes. Presently, direct observation of the…

The self-assembly mechanism of one-end-open carbon nanotubes (CNTs) suspended in an aqueous solution was studied by molecular dynamics simulations. It was shown that two one-end-open CNTs with different diameters can coaxially self-assemble…

In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…

The recent progress in the field of hydrogen storage in carbon and boron nitride nanostructures has been summarized. Carbon and boron nitride nanostructures are considered advantageous in this prospect due to their lightweight and high…

Cylindrical multishell structure is one of the prevalent atomic arrangements in nanowires. Being multishell, the well-defined atomic periodicity is hardly realized in it because the periodic units of individual shells therein generally do…

The superior electronic, optical and magnetic properties of carbyne have been called for optoelectronic and magnetoelectronic applications. However, manufacturing a monoatomic chain of more than 6000 carbon atoms presents a huge technical…

A simple model for the friction experienced by the one dimensional water chains that flow through subnanometer diameter carbon nanotubes is studied. The model is based on a lowest order perturbation theory treatment of the friction…

Carbon nanotubes have attracted considerable interest for their unique electronic properties. They are fascinating candidates for fundamental studies of one dimensional materials as well as for future molecular electronics applications. The…

We present a new mechanism of carbon nanotube superconductivity that originates from edge states which are specific to graphene. Using on-site and boundary deformation potentials which do not cause bulk superconductivity, we obtain an…

Motivated by recent experiments of successfully carving out stable carbon atomic chains from graphene, we investigate a device structure of a carbon chain connecting two zigzag graphene nanoribbons with highly tunable spin-dependent…

Carbon nanotubes bridge the molecular and crystalline quantum worlds, and their extraordinary electronic, mechanical and optical properties have attracted enormous attention from a broad scientific community. We review the basic principles…

We propose the model of a manifold of one-dimensional interacting electron systems to account for the superconductivity observed in ropes of nanotubes. We rely on the strong suppression of single-particle hopping between neighboring…

Bottom-up prepared carbon nanostructures appear as promising platforms for future carbon-based nanoelectronics, due to their atomically precise and versatile structure. An important breakthrough is the recent preparation of nanoporous…

We demonstrate in this paper that high pressure can promote the reactions between the ionic compounds and H2 molecules and form thermodynamically stable hybrid compounds. Using crystal structure search method based on first principles…

Radial elastic corrugation of multiwalled carbon nanotubes under hydrostatic pressure is demonstrated by using the continuum elastic theory. Various corrugation patterns are observed under a pressure of several GPa, wherein the stable…

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.…