相关论文: Tailoring the opto-electronic response of graphene…

We investigate the ground-state properties of triangular graphene nanoflakes with zigzag edge configurations. The description of zero-dimensional nanostructures requires accurate many-body techniques since the widely used density-functional…

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 paper discusses the influence of the external in-plane electric and magnetic field on the ground state spin phase diagram of selected monolayer graphene nanostructures. The calculations are performed for triangular graphene nanoflakes…

Graphene nanoflakes are interesting because electrons are naturally confined in these quasi-zero-dimensional structures, whereas confinement in bulk graphene would require a band gap. Vacancies inside the graphene lattice lead to localized…

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…

We investigate quantum transport properties of triangular graphene flakes with zigzag edges by using first principles calculations. Triangular graphene flakes have large magnetic moments which vary with the number of hydrogen atoms…

Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…

The effects of edge covalent functionalization on the structural, electronic and optical properties of elongated armchair graphene nanoflakes (AGNFs) are analyzed in detail for a wide range of terminations, within the ramework of…

We investigated theoretically the effect of covalent edge functionalization, with organic functional groups, on the electronic properties of graphene nanostructures and nano-junctions. Our analysis shows that functionalization can be…

Manipulation of intrinsic magnetic and electronic structures of graphene nanoflakes is of technological importance. Here we carry out systematic study of the magnetic and electronic phases, and its manipulation in graphene nanoflakes…

Using a continuum Dirac theory, we study the density and spin response of zigzag edge terminated graphene ribbons subjected to edge potentials and Zeeman fields. Our analytical calculations of the density and spin responses of the closed…

We have investigated electronic and magnetic properties of graphene nanodisks (nanosize triangular graphene) as well as electromechanical properties of graphene nanojunctions. Nanodisks are nanomagnets made of graphene, which are robust…

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…

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…

Zigzag graphene nanoribbons can have magnetic ground states with ferromagnetic, antiferromagnetic, or canted configurations, depending on carrier density. We show that an electric field directed across the ribbon alters the magnetic state,…

Using first-principles density-functional theory, we study the electronic structure of multilayer graphene nanoribbons as a function of the ribbon width and the external electric field, applied perpendicular to the ribbon layers. We…

Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…

Carbon-based magnetic structures promise significantly longer coherence times than traditional magnetic materials, which is of fundamental importance for spintronic applications. An elegant way of achieving carbon-based magnetic moments is…

Magnetic carbon nanostructures are currently under scrutiny for a wide spectrum of applications. Here, we theoretically investigate armchair graphene nanoribbons patterned with asymmetric edge extensions consisting of laterally fused…

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…