Related papers: Stone-Wales--type transformations in carbon nanost…
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…
The intercalation of metal chlorides, and particularly iron chlorides, into graphitic carbon structures has recently received lots of attention, as it can not only protect this two-dimensional (2D) magnetic system from the effects of the…
Scanning tunneling images of carbon nanotubes frequently show electron distributions which break the local sixfold symmetry of the graphene sheet. We present a theory of these images which relates these anisotropies to the off diagonal…
The paper presents a theoretical description of the effects of strain induced by out-of-plane deformations on charge distributions and transport on graphene. A review of a continuum model for electrons using the Dirac formalism is…
Point defects, including atom vacancy, add atom and Stone-Wale defect, close to a (5, 5) single-walled carbon nanotube (SWNT) end were studied by DFT, semi-empirical PM3 method and empirical Brenner Potential. It is found that closer to the…
Interstellar and cometary ices play an important role in the formation of planetary systems around young stars. Their main constituent is amorphous solid water (ASW). Although ASW is widely studied, vibrational energy dissipation and…
Nitrogen doping in graphene has important implications in graphene-based devices and catalysts. We have performed the density functional theory calculations to study the electronic structures of N-doped graphene with vacancies and…
Recent advances in scanning transmission electron microscopy (STEM) instrumentation have made it possible to focus electron beams with sub-atomic precision and to identify the chemical structure of materials at the level of individual…
The authors theoretically investigate quantum confinement and transition energies in quantum wells (QWs) asymmetrically positioned in wrinkled nanomembranes. Calculations reveal that the wrinkle profile induces both blue- and redshifts…
Among many remarkable qualities of graphene, its electronic properties attract particular interest due to a massless chiral character of charge carriers, which leads to such unusual phenomena as metallic conductivity in the limit of no…
Low-dimensional carbon nanostructures, such as single-wall carbon nanotubes (SWCNTs) and graphene, offer new opportunities for terahertz science and technology. Being zero-gap systems with a linear, photon-like energy dispersion, metallic…
We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…
Engineering atomic-scale defects is crucial for realizing wafer-scale, single-crystalline transition metal dichalcogenide monolayers for electronic devices. However, connecting atomic-scale defects to larger morphologies poses a significant…
The electronic structure and structural evolution of hydrogenated graphene are investigated by Raman spectroscopy with multiple excitations. The excitation energy dependent saturation effect on the ratio of integrated intensities of D and G…
Room-temperature ferromagnetism (RTFM) exhibited by nanostructured two-dimensional semiconductors for spintronics applications is a fascinating area of research. The present work reports on the correlation between the electronic structure…
In heterostructures consisting of atomically thin crystals layered on top of one another, lattice mismatch or rotation between the layers results in long-wavelength moir\'e superlattices. These moir\'e patterns can drive significant band…
The individual building blocks of van der Waals (vdW) heterostructures host fascinating physical phenomena, ranging from ballistic electron transport in graphene to striking optical properties of MoSe2 sheets. The presence of bonded and…
Conventional X-ray methods use incoming plane waves and result in discrete diffraction patterns when scattered at crystals. Here we find, by a systematic method, incoming waveforms which exhibit discrete diffraction patterns when scattered…
Using density functional theory, we study physical properties of boron nitride nanotubes (BNNTs) with the substitutional carbon pair defect. We also consider the Stone-Wales (SW) rearrangement of the C-C pair defect in the BNNT. The…
Nanomaterials often undergo unusual mechanical deformations compared to their bulk counterparts when irradiated with ion-beams. This study visualizes and investigates some of the unusual interactions that can occur in nanomaterials during…