Related papers: A Study on Silicon Nanotubes based on the Tersoff …
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…
We present a detailed study of the geometry, structure and energetics of carbon nanotube caps. We show that the structure of a cap uniquely determines the chirality of the nanotube that can be attached to it. The structure of the cap is…
Carbon nanotubes are nano-objects with quite anisotropic properties, for example the mechanical properties in longitudinal and radial directions differ significantly. This feature of the carbon nanotubes yields many interesting phenomena…
The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB…
Physical quilities such as electronic, mechanical, thermal, and optical properties of Al and P codoped silicene forming AlSi$_6$P nanosheets are investigated by first-principle calculations within density functional theory. A particular…
It is well known that copper-based perovskite oxides rightly enjoy consensus as high-temperature superconductors on the basis of two signatures: Meissner effect and zero resistance. In contrast, I provide over twenty signatures for room…
The atomic models of nanotubes for layered FeSe, LiFeAs, SrFe2As2, and LnFeAsO - the parent phases of so-called 11, 111, 122, and 1111 groups of newly discovered family of iron-based high temperature superconductors are proposed. On example…
Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…
We report density functional study of alternate fullerene-like cage structures and finite closed capped single-wall nanotubes of aluminum nitride. The cages and nanotubes studied are modeled as Al24N24, Al28N28, Al32N32, Al36N36, Al48N48,…
Extensive molecular dynamics simulations of water permeation and ion selectivity of the single-walled carbon nanotubes with the radial deformation are presented . The simulated results indicate that there is a close relationship between the…
By utilizing the current transients in scanning tunneling spectroscopy, the local interfacial electronics between multiwalled carbon nanotubes and several supporting substrates has been investigated. Voltage offsets in the tunneling spectra…
The structure and the electronic properties of a sodium tetrasilicate (Na${}_2$Si${}_4$O${}_9$) glass were studied by combined Car-Parrinello and classical molecular-dynamics simulations. The glass sample was prepared using a method…
The electronic structures of zig-zag and arm-chair single-walled carbon nanotubes interacting with a transitional-metal atomic nanowire of Ni have been determined. The Ni nanowire creates a large electron density of states (DOS)at the Fermi…
This paper examines the effect of temperature on the structural stability and mechanical properties of 20 layered (10,10) single walled carbon nanotubes (SWCNTs) under tensile loading using an O(N) tight binding molecular dynamics (TBMD)…
Single-walled carbon nanotubes are hollow cylinders, that can grow centimeters long by carbon incorporation at the interface with a catalyst. They display semi-conducting or metallic characteristics, depending on their helicity, that is…
To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD…
Order(N) Tight-Binding Molecular Dynamics (TBMD) simulations are performed to investigate the thermal stability of (10,10) metallic Single-Walled Carbon Nanotubes (SWCNT). Periodic boundary conditions (PBC) are applied in axial direction.…
Several models of oxygenated and hydrogenated surfaces of Si quantum wells and Si nanocrystals of variable shapes have been constructed in order to assess curvature effects on energy gaps due to the three Si-suboxides. Si-suboxides in…
The electrical properties of a carbon nanotube depend strongly on its lattice structure as defined by chiral and translational vectors. A toroidal shape for a nanotube allows various twisted structures to exist along the direction of the…
We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…