相关论文: On surface energy of graphene and carbon nanoclust…

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…

Hydrogenated graphene edges are assumed to be either armchair, zigzag or a combination of the two. We show that the zigzag is not the most stable fully hydrogenated structure along the <2-1-10> direction. Instead hydrogenated Klein and…

Surface/edge energy is typically modeled as a continuous function of orientation, $\gamma({\bf n})$. We put forward a simple geometric argument that suggests this picture is inadequate for crystals with a non-Bravais lattice structure. In…

We combine experimental observations by scanning tunneling microscopy (STM) and density functional theory (DFT) to reveal the most stable edge structures of graphene on Ni(111) as well as the role of stacking-driven activation and…

On the basis of first principles calculations, we report energy estimated to cut a graphene sheet into nanoribbons of armchair and zigzag configurations. Our calculations show that the energy required to cut a graphene sheet into zigzag…

The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…

By considering the continuous model for graphene, we analytically study a special gauge field for the edge state. The gauge field explains the properties of the edge state such as the existence only on the zigzag edge, the partial…

Carbon nanostructures with zigzag edges exhibit unique properties with exciting potential applications. Such nanostructures are generally synthesized under vacuum because their zigzag edges are unstable under ambient conditions: a barrier…

Single layers of carbon dubbed "graphenes", from which graphite is built, have attracted broad interest in the scientific community because of recent exciting experimental results. Graphene is interesting from a fundamental research…

We report energy estimated to dissociate a C-C bond of a graphene sheet to form nanoribbons of armchair and zigzag configurations using first principles calculations. For the ground state energy calculations, the configurations considered…

We study theoretically the coherent electron focusing in graphene nanoribbons. Using semiclassical and numerical tight binding calculations we show that perfect armchair edges give rise to equidistant peaks in the focusing spectrum. In the…

We present a novel comprehensive first-principles theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, carboxyl, ether, and…

Graphene-based nanostructures exhibit a vast range of exciting electronic properties that are absent in extended graphene. For example, quantum confinement in carbon nanotubes and armchair graphene nanoribbons (AGNRs) leads to the opening…

Nano-carbon materials are investigated intensively. In this paper, the edge-state in nanographene materials with zigzag edges is studied theoretically. In particular, while the inter-layer interactions are considered, we prove that edge…

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…

Energetically the single sheet of graphite (graphene) is more stable than the nanotube. The energy difference between the two systems can be directly related to the strain energy involved in rolling up the graphene sheet to form the…

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…

We study edge state magnetism in graphene nanostructures using a mean field theory of the Hubbard model. We investigate how the magnetism of the zigzag edges of graphene is affected by the presence of other types of terminating edges and…

We prescribe general rules to predict the existence of edge states and zero-energy flat bands in graphene nanoribbons and graphene edges of arbitrary shape. No calculations are needed. For the so-called {\it{minimal}} edges, the projection…