相关论文: Designing all-graphene nanojunctions by covalent f…

Graphene is a nonmagnetic semimetal and cannot be directly used as electronic or spintronic devices. We demonstrate that graphene quantum dots (GQDs) can exhibit strong edge magnetism and tunable energy gaps due to the presence of localized…

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…

Graphene nano-ribbons junctions based electronic devices are proposed in this Letter. Non-equilibrium Green function calculations show that nano-ribbon junctions tailored from single layer graphene with different edge shape and width can…

Magnetic order in graphene-related structures can arise from size effects or from topological frustration. We introduce a rigorous classification scheme for the types of finite graphene structures (nano-flakes) which lead to large net spin…

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…

We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…

The impact of the edges and presence of dopants to the work function (WF) of graphene nanoribbons (GNR) and nanoflakes was studied by an ab initio approach. The strong dependence of the WF upon the GNR structure was found and a promising…

Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…

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…

Linear conductance of junctions formed by graphene flakes with order of nanometer-thick electrodes attached at the corners of the flakes is studied. The explored structures have sizes up to 20000 atoms and the conductance is studied as a…

In this paper, we have studied functionalization of 5-7 edge-reconstructed graphene nanoribbons by ab initio density functional calculations. Our studies show that hydrogenation at the reconstructed edges is favorable in contrast to the…

Catalyst-free vertically aligned graphene nanoflakes possessing a large amount of high density edge planes were functionalized using nitrogen species in a low energy N+ ion bombardment process to achieve pyridinic, cyanide and nitrogen…

It is shown that for monolayer graphene electrons are confined on a perfect two dimensional surface. The implications for the electronic properties of corrugated graphene are discussed in view of a derivation of the constrained relativistic…

Anchoring various functional groups to graphene is the most versatile approach for tailoring its functional properties. To date, one must use a special tunneling microscope for attaching a molecule at a specific position on the graphene…

We consider the orbital magnetic properties of non-interacting charge carriers in graphene-based nanostructures in the low-energy regime. The magnetic response of such systems results both, frombulk contributions and from confinement…

Based on first-principles calculations, electronic properties of edge-functionalized zigzag graphene nanoribbons (ZGNRs) on SiO2 substrate are presented. Metallic or semiconducting properties of ZGNRs are revealed due to various…

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…

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…

Using ab-initio methods we investigate the possibility of three-terminal graphene "T-junction" devices and show that these all-graphene edge contacts are energetically feasible when the 1D interface itself is free from foreign atoms. We…

It is promising to apply quantum-mechanically confined graphene systems in field-effect transistors. High stability, superior performance, and large-scale integration are the main challenges facing the practical application of graphene…