Related papers: Constructing silicon nanotubes by assembling hydro…
We introduce a general method which allows reconstruction of electronic band structure of nanocrystals from ordinary real-space electronic structure calculations. A comprehensive study of band structure of a realistic nanocrystal is given…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
We present a first-principles study of bare and hydrogen passivated armchair nanoribbons of the puckered single layer honeycomb structures of silicon and germanium. Our study includes optimization of atomic structure, stability analysis…
The mechanical properties of the so-called `super' carbon nanotubes (STs) are investigated using classical molecular dynamics simulations. The STs are built from single walled carbon nanotubes (SWCNTs) connected by Y-like junctions forming…
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…
Based on density functional theory calculations, we here show that the formation of a fullerene C$_{60}$ carbon "nanobud" (CNB) on carbon nanotube (CNT) caps is energetically more favorable than that on CNT sidewalls. The dominant CNB…
High-performance single-wall carbon nanotube field-effect transistors (SWNT-FETs) are fabricated using directed assembly and mass-produced carbon nanotubes (CNTs). These FETs exhibit operating characteristics comparable to state-of-the-art…
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,…
A simple formula for coordinates of carbon atoms in a unit cell of a single-walled nanotube (SWNT) is presented and the potential of neon (Ne) inside an infinitely long SWNT is analytically derived under the assumption of pair-wise…
We present a critical theoretical study of electronic properties of silicon nanoclusters, in particular the roles played by symmetry, relaxation, and hydrogen passivation on the the stability, the gap states and the energy gap of the system…
The electronic structure calculation for the nanoclusters of (AsSiTeB/SiAsBTe) quaternary semiconductor alloy belonging to the (III-V Group elements) is performed. The two clusters one in the linear form and the other in the bent form have…
Recently experiments showed that nodal structural defects are readily formed in the synthesis of single-walled carbon nanotubes (SWNTs) and consequently, SWNTs are likely to deviate from well-defined seamless tubular structures. Here, using…
We report a first-principles study, which demonstrates that a single Ti atom coated on a single-walled nanotube (SWNT) binds up to four hydrogen molecules. The first H$_2$ adsorption is dissociative with no energy barrier while other three…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
The mechanical stability of open single wall carbon nanotubes (SWCNT) under axial stress (compression and tension) and twist has been re-examined in a search of specific tube-length and load scaling. SWCNT with different chiralities and…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
Controlled formation of porous silicon has been of primary importance for numerous landmark applications such as light emitting sources, sensors, actuators, drug delivery systems, and energy storage applications. Frequently explored methods…
Recent theoretical calculations and photoemission spectroscopy measurements on the bulk Bi2Se3 material show that it is a three-dimensional topological insulator possessing conductive surface states with nondegenerate spins, attractive for…
This paper is the first one of a series of two articles in which we revisit the optical properties of single-walled carbon nanotubes (SWNT). Produced by rolling up a graphene sheet, SWNT owe their intriguing properties to their cylindrical…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…