Related papers: Interplay between bending and stretching in carbon…
We investigate the low-lying excitation spectrum and ground-state properties of narrow graphene nanoribbons with zigzag edge configurations. Nanoribbons of comparable widths have been synthesized very recently [P. Ruffieux, \emph{et al.}…
We investigate the role that nonlinearity in the interatomic potential has on the thermal conductance of a suspended nanoribbon when it is subjected to a longitudinal strain. To focus on the first cubic and quartic nonlinear terms of a…
We study the spontaneous out-of-plane bending of a planar untwisted ribbon composed of nematic polymer networks activated by a change in temperature. Our theory accounts for both stretching and bending energies, which compete to establish…
This work presents the electronic and transport properties of bilayer borophene nanoribbons. In the first part, a four-orbital tight-binding model is derived by fitting the \emph{ab initio} band structure. The transport properties of…
High-density carbon nanotube networks (CNNs) continue to attract interest as active elements in nanoelectronic devices, nanoelectromechanical systems (NEMS) and multifunctional nanocomposites. The interplay between the network nanostructure…
As sp carbon chains (carbynes) are relatively rigid molecular objects, can we exploit them as construction elements in nanomechanics? To answer this question, we investigate their remarkable mechanical properties by ab-initio total-energy…
Super-compressible foam-like carbon nanotube films have been reported to exhibit highly nonlinear viscoelastic behaviour in compression similar to soft tissue. Their unique combination of light weight and exceptional electrical, thermal and…
Carbon nanotube (CNT) fibres are firmly established as a new high-performance fibre, but their tensile mechanical properties remain a relatively small fraction of those of the constituent CNTs. Clear structure-property relations and…
The bending of a carbon nanotube is studied by considering the structural evolution of a carbon nanotorus from elastic deformation to the onset of the kinks and eventually to the collapse of the walls of the nanotorus. The changes in the…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
The geometric, electronic and magnetic properties of strained graphene nanoribbons were investigated using spin polarized calculations within the framework of density functional theory. Cases of compressive stress along the longer axis of a…
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on…
We introduce a concise formalism to characterize nanometer-sized tori based on carbon nanotubes and to determine their stability by combining {\em ab initio} density functional calculations with a continuum elasticity theory approach that…
Structural distortions in nano-materials can induce dramatic changes in their electronic properties. This situation is well manifested in graphene, a two-dimensional honeycomb structure of carbon atoms with only one atomic layer thickness.…
Theoretical calculations of the elastic response of carbon composites and amorphous carbon are reported. The studied composites consist of crystalline nanoinclusions, either spherical diamonds or carbon nanotubes, embedded in amorphous…
We simulate the twist of carbon nanotubes using atomic molecular dynamic simulations. The ultimate twist angle per unit length and the deformation energy are calculated for nanotubes of different geometries. It is found that the big tube is…
The unknown quantum electronic conductance across nanojunctions made of silicon-doped carbon wires between carbon leads is investigated. This is done by an appropriate generalization of the phase field matching theory for the…
Using a continuum model, expressions for the elastic energy, defect energy, structure entropy, and mixing entropy of carbon nanocones are proposed analytically. The optimal conformation of carbon nanocones is studied by imposing…
Based on atomistic simulations, the nonlinear elastic properties of monolayer graphene nanoribbons under quasistatic uniaxial tension are predicted, emphasizing the effect of edge structures (armchair and zigzag, without and with hydrogen…