Related papers: A Study on Silicon Nanotubes based on the Tersoff …
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…
Controlling thermal energy transfer at the nanoscale has become critically important in many applications and thermal properties since it often limits device performance. In this work, we study the effects on thermal conductivity arising…
The objective of the present paper is to investigate the mechanical properties of carbon nanotubes. We use classical molecular dynamics simulation in order to study the effect of external compression, bending and torsion to nanotubes. We…
On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable…
We use ab initio density functional calculations to study the chemical functionalization of single-wall carbon nanotubes and graphene monolayers by silyl (SiH3) radicals and hydrogen. We find that silyl radicals form strong covalent bonds…
CdS nanotubes with wall thickness comparable to excitonic diameter of the bulk material are synthesized by a chemical route. A change in experimental conditions result in formation of nanowires, and well-separated nanoparticles. The…
The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The…
Extensive Monte Carlo simulations are carried out to study thermal stability of an infinite standalone silicon sheet. We used the Tersoff potential that has been used with success for silicon at low temperatures. However, the melting…
A study based on ab initio calculations is presented on the estructural, elastic, and vibrational properties of single-wall carbon nanotubes with different radii and chiralities. We use SIESTA, an implementation of…
This research studies two systems composed by the Timoshenko beam model for double wall carbon nanotubes, coupled with the heat equation governed by Fourier's law. For the first system, the coupling is given by the speed the rotation of the…
The thermal conductivity of nanostructures needs to be as small as possible so that it will have a greater efficiency for solid-state electricity generation/refrigeration by thermoelectrics. We studied how the period length and the mass…
Silica (SiO$_2$) nanotubes (NTs) are used in a wide range of applications that go from sensors to nanofluidics. Currently, these NTs can be grown with diameters as small as 3 nm, with walls 1.5 nm thick. Recent experimental advances…
By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for…
Carbon atoms can form structures in one, two, and three dimensions due to its unique chemical versatility. In terms of thermal conductivity, carbon polymorphs cover a wide range from very low values with amorphous carbon to very high values…
In this paper we report a theoretical study of the effects of the presence of boron in growing carbon nanotubes. We employ a well established Tight Binding model to describe the interactions responsible for the energetics of these systems,…
Density functional calculations were performed to systematically study a series of finite and infinite cluster-assembled silicon nanotubes (SiNTs). One-dimensional SiNTs can be prepared by proper assembly of hydrogenated cage-like silicon…
We predict new forms of carbon consisting of one and two dimensional networks of interlinked single wall carbon nanotubes, some of which are energetically more stable than van der Waals packing of the nanotubes on a hexagonal lattice. These…
The ability to integrate carbon nanotubes, especially single-walled carbon nanotubes, seamlessly onto silicon would expand the range of applications considerably. Though direct integration using chemical vapor deposition is the simplest…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
Thermoelectric properties of the system La$_2$NiO$_{4+\delta}$ have been studied ab initio. Large Seebeck coefficient values are predicted for the parent compound, and to some extent remain in the hole-doped metallic phase, accompanied of…