Related papers: Preferential functionalization on zigzag graphene …

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…

We study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with…

We investigate the spin-dependent thermoelectric effect of graphene flakes with magnetic edges in the ballistic regime. Employing static, respectively, dynamic mean-field theory we first show that magnetism appears at the zigzag edges for a…

Recent experiments indicate room-temperature ferromagnetism in graphite like materials. This paper offers an multiple spin state analysis to find out the origine of ferromagnetism in case of nano meter size graphene molecule.First principle…

In cove-edged zigzag graphene nanoribbons (ZGNR-C), one terminal CH group per length unit is removed on each zigzag edge, forming a regular pattern of coves which controls their electronic structure. Based on three structural parameters…

We will present brief overview on the electronic and transport properties of graphene nanoribbons focusing on the effect of edge shapes and impurity scattering. The low-energy electronic states of graphene have two non-equivalent massless…

The graphene and phosphorene nanostructures have a big potential application in a large area of actuals research in physics. However, their methods of synthesis still do not allow the production of perfect materials with an intact molecular…

We unveil the nature of the structural disorder in bottom-up zigzag graphene nanoribbons along with its effect on the magnetism and electronic transport on the basis of scanning probe microscopies and first-principles calculations. We find…

Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle…

Graphene nanoribbons present diverse electronic properties ranging from semiconducting to half-metallic, depending on their geometry, dimensions and chemical composition. Here we present a route to control these properties via externally…

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 show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…

First principles calculations were performed to study strain effects on band gap of armchair graphene nanoribbons (AGNRs)with different edge passivation, including H, O, and OH group. The band gap of the H-passivated AGNRs shows a nearly…

We investigate curvature effects on geometric parameters, energetics and electronic structure of zigzag nanotubes with fully optimized geometries from first-principle calculations. The calculated curvature energies, which are inversely…

A recent experimental study showed that an induced folded flap of graphene can spontaneously drive itself its tearing and peeling off a substrate, thus producing long, micrometer sized, regular trapezoidal-shaped folded graphene…

This study investigates the molecular-level self-assembly behavior of seven functionalized diamondoids, examining how diverse substituents influence structural organization, thermal stability, and aggregate morphology. Using a combination…

On-surface synthesis enables the fabrication of graphene nanoribbons (GNRs) with atomic precision, allowing their electronic, optical, and magnetic properties to be tuned by engineering edge structure and width. Progress on the synthesis of…

Using large-scale DFT calculations, we have investigated the structural and electronic properties of both armchair and zigzag graphdiyne nanotubes as a function of size. To provide insight in these properties, we present new detailed…

By using analytical solution of a tight-binding model for armchair nanoribbons, it is confirmed that the solution represents the standing wave formed by intervalley scattering and that pseudospin is invariant under the scattering. The phase…

We investigate the effects of external electric fields on the electronic properties of bilayer armchair graphene nano-ribbons. Using atomistic simulations with Tight Binding calculations and the Non-equilibrium Green function formalism, we…