Related papers: Modeling the Auxetic Transition for Carbon Nanotub…
We report results of theoretical studies on the elastic properties of single-wall nanotubes of the following compositions: C, BN, ${BC}_3$, ${BC}_2{N}$ and ${C}_3{N}_4$. These studies have been carried out using a total energy,…
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,…
We calculate analytically the phase diagram of a two-dimensional square crystal and its wrapped version with defects under external homogeneous stress as a function of temperature using a simple elastic lattice model that allows for defect…
Cross-sectional area and volume become difficult to define as material dimensions approach the atomic scale. This limits the transferability of macroscopic concepts such as Young's modulus. We propose a new volume definition where the…
We examine a fundamental material property called Poisson's ratio, which establishes the relationship for the relative deformation of a physical system in orthogonal directions. Architects and engineers have designed advanced systems using…
Carbon nanosheets are mechanically stable free-standing two-dimensional materials with a thickness of ~1 nm and well defined physical and chemical properties. They are made by radiation induced cross-linking of aromatic self-assembled…
Architected 2D lattice materials are appealing for shape-shifting applications due to the tunable sign of Poisson's ratio. It is commonly believed that the positive and negative Poisson's ratios lead to anticlastic and synclastic curvatures…
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…
Molecular dynamics simulations based on the adaptive intermolecular reactive empirical bond order (AIREBO) were performed to probe hydrostatic pressure induced collapse of single-walled and double-walled carbon nanotubes. It was unveiled…
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…
Materials science has adopted the term of auxetic behavior for structural deformations where stretching in some direction entails lateral widening, rather than lateral shrinking. Most studies, in the last three decades, have explored…
We have investigated the electronic, optical, and mechanical properties of six structures belonging to the Tubulanes-cross-linked carbon nanotube family. Our results highlight the remarkable anisotropic mechanical behavior of these…
We present a theoretical study of the directionality effects in spontaneous emission and resonance fluorescence of a quantum two-level dipole emitter near an ultrathin closely packed periodically aligned single-wall carbon nanotube film.…
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…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
Using density functional theory combined with a semi-empirical van der Waals dispersion correction, we have investigated the stability of lattice defects including boron vacancy, substitutional and interstitial X (X=H, C, B, N, O) and…
We calculate phonon shifts of external modes of a bunch of carbon nanotubes. A simple model based on atom-atom potential has been used to calculate the implicit anharmonicity in the phonons of carbon nanotube bundles having rigid tubes,…
We present a new route for the fabrication of ultrathin (~1 nm) carbon films and membranes, whose electrical behavior can be tuned from insulating to conducting. Self-assembled monolayers of biphenyls are cross-linked by electrons, detached…
A (10x10) single-walled carbon nanotube consisting of 400 atoms with 20 layers is simulated under tensile loading using our developed O(N) parallel tight-binding molecular-dynamics algorithms. It is observed that the simulated carbon…
We show that under tension, a classical many-body system with only isotropic pair interactions in a crystalline state can, counterintutively, have a negative Poisson's ratio, or auxetic behavior. We derive the conditions under which the…