相关论文: Self-passivating edge reconstructions of graphene

We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…

The edges of nanoscopic objects determine most of their properties. For this reason the edges of honeycomb carbon--always considered either zigzag- or armchair-like--need special attention. In this report we provide experimental evidence…

The edge reconstruction of zigzag graphene nanoribbons to a stable line of alternatively fused seven and five membered rings with hydrogen passivation has been studied within density functional theory with both localized and extended basis…

Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…

We present the results of ab-initio density functional theory based calculations of the stability and reconstruction of zigzag edges in triangular graphene quantum dots. We show that, while the reconstructed pentagon-heptagon zigzag edge…

Edge atomic configuration often plays an important role in dictating the properties of finite-sized two-dimensional (2D) materials. By performing ab initio calculations, we identify a highly stable zigzag edge of phosphorene, which is the…

In this report, we present Raman spectroscopy investigation of the thermal stability and dynamics of graphene edges. It was found that graphene edges (both armchair and zigzag) are not stable and undergo modifications even at temperature as…

Ab initio calculations are performed to study consecutive reconstruction of a zigzag graphene edge. According to the obtained energy profile along the reaction pathway, the first reconstruction step, formation of the first pentagon-heptagon…

We investigate and discuss how hydrogen behaves at the edges of a graphite sheet, in particular the armchair edge. Our density functional theory-based calculations results show that, in contrast to the zigzag edge [cf., e-J. Surf. Sci.…

We present a first-principles study of the migration and recombination of edge defects (carbon adatom and/or vacancy) and their influence on electrical conductance in zigzag graphene nanoribbons (ZGNRs). It is found that at room…

Edge reconstruction modifies the electronic properties of finite graphene samples. We formulate a low-energy theory of the reconstructed zigzag edge by deriving the modified boundary condition to the Dirac equation. If the unit cell size of…

Control of the edge topology of graphene nanostructures is critical to graphene-based electronics. A means of producing atomically smooth zigzag edges using electronic current has recently been demonstrated in experiments [Jia et al.,…

The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…

Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…

We report an atomically-resolved scanning tunneling microscopy (STM) investigation of the edges of graphene grains synthesized on Cu foils by chemical vapor deposition (CVD). Most of the edges are macroscopically parallel to the zigzag…

Due to their unique electrical properties, graphene nanoribbons (GNRs) show great promise as the building blocks of novel electronic devices. However, these properties are strongly dependent on the geometry of the edges of the graphene…

It is known that zigzag graphene edge is able to support edge states: there is a non-dispersive single-electron band localized near the zigzag edge. However, it is generally believed that no edge states exist near the armchair edge. In this…

We demonstrate that free graphene sheet edges can curl back on themselves,reconstructing as nanotubes. This results in lower formation energies than any other non-functionalised edge structure reported to date in the literature. We…

The edge states that emerge at hydrogen-terminated zigzag edges embedded in dominant armchair edges of graphite are carefully investigated by ultrahigh-vacuum scanning tunneling microscopy (STM) measurements. The edge states at the zigzag…

The atomic structure of graphene edges is critical in determining the electrical, magnetic, and chemical properties of truncated graphene structures, notably nanoribbons. Unfortunately, graphene edges are typically far from ideal and suffer…