Related papers: Constricted Boron Nanotubes
Recent years have seen the development of several experimental systems capable of tuning local parameters of quantum Hamiltonians. Examples include ultracold atoms, trapped ions, superconducting circuits, and photonic crystals. By design,…
The effects of edge chemistry on the relative stability and electronic properties of zigzag boron nitride nanoribbons (ZBNNRs) are investigated. Among all functional groups considered, fully hydroxylated ZBNNRs are found to be the most…
Single walled carbon nanotube's cross section can be flattened under hydrostatic pressure. One example is the cross section of a single walled carbon nanotube successively deforms from the original round shape to oval shape, then to…
Ab initio calculations of the spontaneous polarization and piezoelectric properties of boron nitride nanotubes show that they are excellent piezoelectric systems with response values larger than those of piezoelectric polymers. The…
We report all-electron, density-functional calculations with large Gaussian polarization basis set of the recently synthesized octahedral B24N24 cage that is perfectly round by symmetry, and boron-nitride (BN) clusters that its existence…
We show that the electronic and atomic structure of carbon nanotubes undergo dramatic changes with hydrogen chemisorption from first principle calculations. Upon uniform exohydrogenation at half coverage, the cross sections of zigzag…
We present theoretical evidence, based on total-energy first-principles calculations, of the existence of spin-polarized states well localized at and extended along the edges of bare zigzag boron nitride nanoribbons. Our calculations…
We explore the properties of atoms confined to the interstitial regions within a carbon nanotube bundle. We find that He and Ne atoms are of ideal size for physisorption interactions, so that their binding energies are much greater there…
A spin-orbit-coupled Bose-Einstein-condensed cloud of atoms confined in an annular trapping potential shows a variety of phases that we investigate in the present study. Starting with the non-interacting problem, the homogeneous phase that…
Analytical solutions of the edge states were obtained for the (N, 0) type carbon nanotubes with distorted ending bonds. It was found that the edge states are mixed via the distortion. The total energies for N=5 and N>=7 are lower in the…
The structures, stability, mechanical and electronic properties of a-boron and its twined brother a*-boron have been studied by first-principles calculations. Both a-boron and a*-boron consist of equivalent icosahedra B12 clusters in…
Polymer-grafted nanoparticles are versatile building blocks that self-assemble into a rich diversity of mesostructures. Coarse-grained molecular simulations have commonly accompanied experiments by resolving structure formation pathways and…
We propose a new type of edges, arising due to the anisotropy inherent in the puckered structure of a honeycomb system such as in phosphorene. Skewed-zigzag and skewed-armchair nanoribbons are semiconducting and metallic, respectively, in…
A line of hard spheres confined by a transverse harmonic potential, with hard walls at its ends, exhibits a variety of buckled structures as it is compressed longitudinally. Here we show that these may be conveniently observed in a rotating…
The authors apply first-principles calculations to investigate the interplay between structural, electronic, and magnetic properties of nanostructures composed of narrow nanotubes filled with metallic nanowires. The focus is on the…
A mechanically bistable single-walled carbon nanotube can act as a variable-shaped capacitor with a voltage-controlled transition between collapsed and inflated states. This external control parameter provides a means to tune the system so…
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…
Boron is a unique element, being the only element, all known polymorphs of which are superhard, and all of its crystal structures are distinct from any other element. The electron-deficient bonding in boron explains its remarkable…
By employing the first-principles calculations, we investigate electronic properties of a novel carbon nanostructure called a carbon nanobud, in which a $C_{60}$ molecule covalently attaches or embeds in an armchair carbon nanotube. We find…
We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…