Related papers: Graphene nanoflakes - structural and electronic pr…
Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local non-hexagonal reconstructions or grain boundaries, however, significantly reduce the tensile strength, but feature…
Graphene nanoflakes (GNFs) exhibit rich magnetic behaviors arising from two primary mechanisms: geometry frustration in non-Kekul\'e structures and electron delocalization-driven aromatic stabilization in Kekul\'e-type systems. Herein, we…
The recent discovery of methods to isolate graphene, a one-atom-thick layer of crystalline carbon, has raised the possibility of a new class of nano-electronics devices based on the extraordinary electrical transport and unusual physical…
Using atomistic simulations we investigate the morphological properties of graphene deposited on top of a nanostructured substrate. Sinusoidally corrugated surfaces, steps, elongated trenches, one dimensional and cubic barriers, spherical…
Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nano-clusters $C_{N}$ with N=2-55. The minimum energy configurations for…
Along with the inherent remarkable properties of graphene, adatom-intercalated graphene-related systems are expected to exhibit tunable electronic properties. The metal-based atoms could provide multi-orbital hybridizations with the…
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
The electronic and optical properties of graphene nanoribbons under uniaxial periodic strain have been explored using various nearest-neighbor hopping patterns. It is found that by properly selecting hopping patterns, momentum-resolved gaps…
By combining continuum elasticity theory and tight-binding atomistic simulations, we work out the constitutive nonlinear stress-strain relation for graphene stretching elasticity and we calculate all the corresponding nonlinear elastic…
We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…
We investigate high-harmonic generation in graphene heterostructures consisting of metallic nanoribbons separated from a graphene sheet by either a few-nanometer layer of aluminum oxide or an atomic monolayer of hexagonal boron nitride. The…
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…
The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86…
We analyze the thermal fluctuations of a narrow graphene nanoribbon. Using a continuum, membrane-like model we study the height-height correlation functions and the destabilization modes corresponding to two different boundaries conditions:…
We report a study on the relationship between structure and electron transport properties of nanoscale graphene/pentacene interfaces. We fabricated graphene/pentacene interfaces from 10-30 nm thick needle-like pentacene nanostructures down…
The occurrence of superconducting and insulating phases is well-established in twisted graphene bilayers, and they have also been reported in other arrangements of graphene layers. We investigate three such arrangements: untwisted AB…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
In this Letter, we put forward a resolution to the prolonged ambiguity in energy band gaps between theory and experiments of fabricated graphene nanoribbons (GNRs). Band structure calculations using density functional theory are performed…
Graphene is a promising material for the development of applications in nanoelectronic devices, but the lack of a band gap necessitates the search for ways to tune its electronic properties. In addition to doping, defects, and nanoribbons,…
Topological defects can affect the physical properties of graphene in unexpected ways. Harnessing their influence may lead to enhanced control of both material strength and electrical properties. Here we present a new class of topological…