相关论文: Stable hydrogenated graphene edge types: Normal an…

Thermoelectric properties of finite graphene nanoribbons (GNRs) coupled to metallic electrodes are theoretically studied in the framework of tight-binding model and Green's function approach. When the zigzag sides are coupled to the…

We report the existence of zero energy surface states localized at zigzag edges of bilayer graphene. Working within the tight-binding approximation we derive the analytic solution for the wavefunctions of these peculiar surface states. It…

Graphene is one of the most important materials in science today due to its unique and remarkable electronic, thermal and mechanical properties. However in its pristine state, graphene is a gapless semiconductor, what limits its use in…

We have developed a new global optimization method for the determination of interface structure based on the differential evolution algorithm. Here, we applied this method to search for the ground state atomic structures of the grain…

Electron transport in a graphene quantum well can be analogous to photon transmission in an optical fiber. In this work, we present a detailed theoretical analysis to study the transport characteristics of graphene waveguides under the…

Graphene nanoribbons are prone to in-plane bending even when supported on flat substrates. However, the amount of bending that ribbons can stably withstand remains poorly known. Here, by using molecular dynamics simulations, we study the…

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…

This paper presents electronic spectra of zigzag and armchair graphene nanoribbons calculated within the tight-binding model for pi-electrons. Zigzag and armchair nanoribbons of different edge geometries are considered, with surface…

By combining analytic and numerical methods, edge states on a finite width graphene ribbon in a magnetic field are studied in the framework of low-energy effective theory that takes into account the possibility of quantum Hall…

Edge-induced gap states in finite phosphorene layers are examined using analytical models and density functional theory. The nature of such gap states depends on the direction of the cut. Armchair nanoribbons are insulating, whereas…

A range of twist angles between adjacent surfaces/volumes are intrinsic to natural graphite or artificially design in multi-layer graphene. In addition, stacking faults can be created by the application of mechanic, electric or magnetic…

Using a density functional theory based electronic structure method and semi-local density approximation, we study the interplay of geometric confinement, magnetism and external electric fields on the electronic structure and the resulting…

We construct convex bodies that can be "captured by nets." More precisely, for each dimension $n \geq 2$, we construct a family of Riemannian $n$-spheres, each with a stable geodesic net, which is a stable 1-dimensional integral varifold.…

In order to study a magnetic principle of carbon based materials, multiple spin state of zigzag edge modified graphene molecules are analyzed by the first principle density functional theory to select suitable modification element. Radical…

We study the influence of different edge types on the electronic density of states of graphene nanostructures. To this end we develop an exact expansion for the single particle Green's function of ballistic graphene structures in terms of…

Magnetic order emerging in otherwise non-magnetic materials as carbon is a paradigmatic example of a novel type of s-p electron magnetism predicted to be of exceptional high-temperature stability. It has been demonstrated that atomic scale…

Graphene is intrinsically non-flat and corrugates randomly. Since the corrugating physics of atomically-thin graphene is strongly tied to its electronics properties, randomly corrugating morphology of graphene poses significant challenge to…

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…

Novel route for the establishing of magnetism in realistic oxidized graphene nanoribbons is proposed. Modelling of the migration of hydroxyl groups from central part to the zig-zag edges of graphene nanoribbons passivated by oxygen are…

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…