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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…
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…
When thin films are grown on a substrate by chemical vapor deposition, the evolution of the first deposited layers may be described, on mesoscopic scales, by dynamical models of the reaction-diffusion type. For monoatomic layers, such…
We report the results of X-ray spectroscopy and Raman measurements of as-prepared graphene on a high quality copper surface and the same materials after 1.5 years under different conditions (ambient and low humidity). The obtained results…
Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…
The effects of confining molecular hydrogen within carbon nanohorns are studied via high-resolution quasielastic and inelastic neutron spectroscopies. Both sets of data are remarkably different from those obtained in bulk samples in the…
The structure and elastic properties of (5,5) and (10,10) nanotubes, as well as barriers for relative rotation of the walls and their relative sliding along the axis in a double-walled (5,5)@(10,10) carbon nanotube, are calculated using the…
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…
We investigate the dynamics of cellular solidification patterns using three-dimensional phase-field simulations. The cells can organize into stable hexagonal patterns or exhibit unsteady evolutions. We identify the relevant secondary…
Interfacial friction plays a crucial role in the mechanical properties of carbon nanotube based fibers, composites, and devices. Here we use molecular dynamics simulation to investigate the pressure effect on the friction within carbon…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
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…
Temperature constraints are highly desirable in the experimental setup when seeking the synthesis of new carbon structures. Fluctuations of the Dirac field result in temperature-dependent corrections to the Helfrich-Canham formulation,…
We report on various nanocarbons formed from a unique structural pattern containing two pentagons, three hexagons and two heptagons, resulting from local rearrange- ments around a divacancy in pristine graphene or nanotubes. This defect can…
We model the stabilization of clusters and lattices of cuboidal particles with long-ranged magnetic dipolar and short-ranged surface interactions. Two realistic systems were considered: one with magnetization orientated in the [001]…
A new kind of three-dimensional carbon allotropes, termed carbon honeycomb (CHC), has recently been synthesized [PRL 116, 055501 (2016)]. Based on the experimental results, a family of graphene networks are constructed, and their electronic…
A graphene nanobubble consists of a graphene sheet, an atomically flat substrate and a substance enclosed between them. Unlike conventional confinement with rigid walls and a fixed volume, the graphene nanobubble has one stretchable wall,…
A two-field model provides an unifying framework for elasticity, lattice dynamics and electromechanical coupling in graphene and carbon nanotubes, describes optical phonons, nontrivial acoustic branches, strain-induced gap opening,…
Several interesting phenomena are observed when materials are put under pressure. The goal is to achieve modification and control over their mechanical and electronic (conduction) properties. Within this spirit, we have recently focused our…
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…