Related papers: Boron nanotube structure explored by evolutionary …
Molecular dynamics simulations have been used to investigate the structures of Lennard-Jones (LJ) nanowires (NWs) encapsulated by carbon nanotubes (CNTs). We found that, when the radius of CNTs is small, the structures of NWs are quite…
Using single-nanotube absorption microscopy, we measured the absorption cross section of (6,5) carbon nanotubes at their second-order optical transition. We obtained a value of 3.2 10-17 cm2/C atom with a precision of 15% and an accuracy…
The stationary nonempirical simulations of Na+(H2O)n clusters with n in a range of 28 to 51 carried out at the density functional level with a hybrid B3LYP functional and the Born-Oppenheimer molecular dynamics modeling of the size selected…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
In the present work we demonstrate the self-organized formation of anodic Mo-oxide nanotube arrays grown on a Mo sheet under suitable electrochemical conditions in glycerol/NH4F electrolytes. The resulting amorphous tubes can be…
We present a detailed electron diffraction study of individual single-walled carbon nanotubes. A novel sample preparation procedure provides well-separated, long and straight individual single-shell nanotubes. Diffraction experiments are…
We investigate the hydrogen adsorption capacity of Na-coated carbon nanotubes (Na-SWCNTs) using first-principles electronic structure calculations at absolute temperature and pressure. A single Na atom is always found to occupy the hollow…
One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties, but so far advancements have been hampered by difficulties in producing single-wall nanotubes with a…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
Controlling the size and shape of nanopores in two-dimensional materials is a key challenge in applications such as DNA sequencing, sieving, and quantum emission in artificial atoms. We here investigate experimentally and theoretically…
We investigate the stability of boron fullerene sets B76, B78 and B82. We evaluate the ground state energies, nucleus-independent chemical shift (NICS), the binding energies per atom and the band gap values by means of first-principles…
We use ab initio total-energy calculations to predict the existence of polarons in semiconducting carbon nanotubes (CNTs). We find that the CNTs' band edge energies vary linearly and the elastic energy increases quadratically with both…
The arrangement of B~atoms in a doped Si(111)-$(\sqrt{3}\times\sqrt{3})R30^{\circ}$:B system was studied using near-edge x-ray absorption fine structure (NEXAFS). Boron atoms were deposited via segregation from the bulk by flashing the…
We demonstrate that in a densely packed aligned array of single walled carbon nanotubes, the breakdown of one nanotube leads to a highly correlated breakdown of neighboring nanotubes, thereby producing a nano-fissure. We show that the…
There is a strong interest to attach nanoparticles non-covalently to one-dimensional systems like boron nitride nanotubes to form composites. The combination of those materials might be used for catalysis, in solar cells, or for water…
We study numerically nonlinear dynamics of several types of molecular systems composed of hydrogen-bonded chains placed inside carbon nanotubes with open edges. We demonstrate that carbon nanotubes provide a stabilization mechanism for…
Boron nitride (BN) is an exceptional material and among its polymorphs, two-dimensional (2D) hexagonal and three-dimensional (3D) cubic BN (h-BN and c-BN) phases are most common. The phase stability regimes of these BN phases are still…
A high-yield production of high-quality boron-nitride nanotubes (BNNTs) was reported recently in several publications. A boron-rich material is evaporated by a laser or plasma in a nitrogen-rich atmosphere to supply precursor gaseous…
Using the semiempirical tight binding method as implemented in the xTB program, we characterized M\"obius boron-nitride and carbon-based nanobelts with different sizes and compared them with normal nanobelts. The calculated properties…
Tellurium can form nanowires of helical atomic chains. Given their unique one-dimensional van der Waals structure, these nanowires are expected to show remarkably different physical and electronic properties than bulk tellurium. Here we…