Related papers: Stone-Wales--type transformations in carbon nanost…
Single-photon emitters play an essential role in quantum technologies, including quantum computing and quantum communications. Atomic defects in hexagonal boron nitride (h-BN) have recently emerged as new room-temperature single-photon…
Void-defect is a possible origin of ferromagnetic feature on pure carbon materials. In our previous paper, void-defect on graphene-nanoribbon show highly polarized spin configuration. In this paper, we studied cases for graphene molecules…
Neutron irradiation induces in steels nanostructural changes, which are at the origin of the mechanical degradation that these materials experience during operation in nuclear power plants. Some of these effects can be studied by using as…
The curvature effects in carbon nanotubes are studied analytically as a function of chirality. The pi-orbitals are found to be significantly rehybridized in all tubes, so that they are never normal to the tubes' surface. This results in a…
The band gap of a semiconducting single wall carbon nanotube decreases and eventually vanishes leading to metalization as a result of increasing radial deformation. This sets in a band offset between the undeformed and deformed regions of a…
The gap oscillations caused by a magnetic flux penetrating a carbon nanotube represent one of the most spectacular observation of the Aharonov-Bohm effect at the nano--scale. Our understanding of this effect is, however, based on the…
Nanocrystalline materials are promising candidates for future fusion reactor applications, due to their high density of grain boundaries which may serve as sinks for irradiation induced defects. We use molecular dynamics to simulate…
According to electronic structure theory, bilayer graphene is expected to have anomalous electronic properties when it has long-period moir\'e patterns produced by small misalignments between its individual layer honeycomb lattices. We have…
In graphene growth, island symmetry can become lower than the intrinsic symmetries of both graphene and the substrate. First-principles calculations and Monte Carlo modeling explain the shapes observed in our experiments and earlier studies…
A formalism is proposed to study the electronic and transport properties of graphene sheets with corrugations as the one recently synthesized. The formalism is based on coupling the Dirac equation that models the low energy electronic…
Interplay between structure and function in atomically thin crystalline nanoribbons is sensitive to their conformations yet the ability to prescribe them is a formidable challenge. Here, we report a novel paradigm for controlled nucleation…
Void defect is a possible origin of ferromagnetic like feature of pure carbon material. Applying density functional theory to void defect induced graphene nano ribbon (GNR), a detailed relationship between multiple spin state and structure…
A majority of radiation effects studies are connected with creation of radiation-induced defects in the crystal bulk, which causes the observed degradation of material properties. The main objective of this chapter is to describe the…
In twisted h-BN/graphene heterostructures, the complex electronic properties of the fast-traveling electron gas in graphene are usually considered to be fully revealed. However, the randomly twisted heterostructures may also have unexpected…
Monolithic structures can be built into graphene by the addition and subsequent re-arrangement of carbon atoms. To this end, ad-dimers of carbon are a particularly attractive building block because a number of emerging technologies offer…
The interaction between electrons in graphene under high magnetic fields drives the formation of a rich set of quantum Hall ferromagnetic phases (QHFM), with broken spin or valley symmetry. Visualizing atomic scale electronic wavefunctions…
Graphene is expected to be rather insensitive to ionizing particle radiation. We demonstrate that single layers of exfoliated graphene sustain significant damage from irradiation with slow highly charged ions. We have investigated the ion…
Structured electron beams carrying orbital angular momentum are currently of considerable interest, both from a fundamental point of view and for application in electron microscopy and spectroscopy. Until recently, most studies have focused…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
How to form carbon nanoscrolls with the non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable in studying the combined effects due to the finite-size confinement, the edge-dependent…