Related papers: Silicon and III-V compound nanotubes: structural a…
A density functional theory study of the structural and electronic properties and relative stability of narrow SP3 silicon nanotubes of different growth orientations is presented. All nanotubes studied and their corresponding wire…
In this work we report new silicon and germanium tubular nanostructures with no corresponding stable carbon analogues. The electronic and mechanical properties of these new tubes were investigated through ab initio methods. Our results show…
An extensive first-principles study of fully exo-hydrogenated zigzag (n,0) and armchair (n,n) single wall carbon nanotubes (C$_n$H$_n$), polyhedral molecules including cubane, dodecahedrane, and C$_{60}$H$_{60}$ points to crucial…
quasi-one-dimensional (1D) titania nanostructures - single-walled nanotubes formed by rolling [101] planes of TiO$_2$ (anatase phase) are modeled and their electronic properties and bond orders indices are studied using the tight-binding…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and…
Atomic models of quasi-one-dimensional 1D vanadium oxide nanostructures - nanotubes of various morphology (cylinder or scroll-like) formed by rolling (010) single layers of V2O5 are constructed and their electronic properties are studied…
This study showed the structures and the thermal behaviors of Si nanocages and nanotubes using classical molecular dynamics simulations based on the Tersoff potential. For hypothetical Si nanotubes based on the Tersoff potential, Si-Si bond…
First principles calculations based on hybrid density functional theory have been used to study the electronic and geometric properties of armchair silicon and germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach used is…
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…
On basis of the first principle calculation we show that a crystalline structure of silicon, as a novel allotrope with nanotubular holes along two perpendicular directions, is stable. The calculations on geometrical and electronic…
Carbon-based tubular materials have sparked a great interest for future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical properties of nanotubes generated from popgraphene…
The search or design of silicon nanostructures similar to their carbon analogues has attracted great interest recently. In this work, density functional calculations are performed to systematically study a series of finite and infinite…
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…
The conduction of a single-wall carbon nanotube depends on the pitch. If there are an integral number of carbon hexagons per pitch, then the system is periodic along the tube axis and allows "holes" (, and not "electrons",) to move inside…
Atomic models of zigzag (n, 0)- and armchair (n,n)-like NiCl2 nanotubes (n = 4 - 29) formed by rolling (100) single layers of the bulk NiCl2 which crystallizes in the CdCl2-type structure, are constructed and their electronic properties and…
The thermoelectric properties of two typical SiGe nanotubes are investigated using a combination of density functional theory, Boltzmann transport theory, and molecular dynamics simulations. Unlike carbon nanotubes, these SiGe nanotubes…
Three typical one-dimensional (1D)/quasi-1D nanocarbons, linear carbon chains, carbon nanotubes, and graphene nanoribbons have been proven to grow inside single-wall carbon nanotubes. This gives rise to three types of hybrid materials whose…
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…
We report results of theoretical studies on the elastic properties of single-wall nanotubes of the following compositions: C, BN, ${BC}_3$, ${BC}_2{N}$ and ${C}_3{N}_4$. These studies have been carried out using a total energy,…