Related papers: C60-Based Composites in view of Topochemical React…
We report on a model of polymer nanocomposites with fibrous fillers which explicitly considers the microscopic filler features and replicates the composites as random distributions of particles interconnected via electron tunneling. By…
Using the first-principles spin density functional approach, we have studied magnetism of a new type of all-carbon nanomaterials, i.e., the carbon nanowires inserted into the single-walled carbon nanotubes. It is found that if the 1D carbon…
Recent experimental reports on the realizations of two-dimensional (2D) networks of the C60-based fullerenes with anisotropic and nanoporous lattices represent a significant advance, and create exciting prospects for the development of a…
We use an atom-atom potential between carbon atoms to obtain an interaction potential between nanotubes (assumed rigid), thereby calculating the cohesive energy of a bunch of nanotubes in hexagonal two dimensional packing. The model…
We investigate the growth of the recently demonstrated composite material composed of vertically aligned carbon nanotubes capped by few graphene layers. We show that the carbon nanotubes grow epitaxially under the few graphene layers. By…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
Fullerene coalescence experimentally found in fullerene-embedded single-wall nanotubes under electron-beam irradiation or heat treatment is simulated by minimizing the classical action for many atom systems. The dynamical trajectory for…
A model has been developed that illustrates the emergence of C60 from the condensing carbon vapor. It is shown to depend upon the decreasing heats of formation for larger cages, exponentially increasing number of isomers for fullerenes that…
We report energy estimated to dissociate a C-C bond of a graphene sheet to form nanoribbons of armchair and zigzag configurations using first principles calculations. For the ground state energy calculations, the configurations considered…
The classical ground state magnetic response of fullerene molecules that resemble capped carbon nanotubes is calculated within the framework of the antiferromagnetic Heisenberg model. It is found that the magnetic response depends subtly on…
Liquid-metal infiltrated Cu30Mo70 (weigth percentage) is subjected to severe plastic deformation using high pressure torsion. The initially equiaxed dual phase structure is gradually transformed into a lamellar structure composed of…
Nanothreads are 1D carbon-based nanomaterials produced by pressure-induced polymerization of multiply unsaturated (and typically aromatic) precursors with multiple bonds between adjacent precursors. We computationally design non-covalent…
Can C60 layer cover a surface of single-wall carbon nanotube (SWCNT) forming an exohedral pure-carbon hybrid with only VdW interactions? The paper addresses this question and demonstrates that the fullerene shell layer in such a bucky-corn…
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,…
The atomic and band structures of the (6,0) zigzag carbon nanotube at its axial elongation are calculated by semiempirical molecular orbital and by tight-binding methods. The ground state of the nanotube is found to have a Kekule structure…
In this work we investigated the encapsulation of C$_20$ and C$_30$ fullerenes into semiconducting carbon nanotubes to study the possibility of bandgap engineering in such systems. Classical molecular dynamics simulations coupled to…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
Hybrid systems consisting of metal-fullerene composites exhibit intriguing properties but often suffer from thermal instability. With proper control, such instability can be harnessed to enable the formation of sophisticated nanostructures…
Carbon nanotubes bridge the molecular and crystalline quantum worlds, and their extraordinary electronic, mechanical and optical properties have attracted enormous attention from a broad scientific community. We review the basic principles…
Based on the third allotropic form of carbon (Fullerenes) through theoretical study have been predicted structures described as non-classical fullerenes. We have studied novel allotropic carbon structures with a closed cage configuration…