相关论文: Half-metallic graphene nanodots

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…

Graphene as a one-atom-thick platform for infrared metamaterial plays an important role in optical science and engineering. Here we study the unique properties of some plasmonic waveguides based on graphene nano-ribbon. It is found that a…

We employ first-principles calculations based density-functional-theory (DFT) approach to study electronic properties of partially and fully edge-hydrogenated armchair boron-nitrogen-carbon (BNC) nanoribbons (ABNCNRs), with widths between…

The Dirac electrons of graphene, an intrinsic zero gap semiconductor, uniquely carry spin and pseudospin that give rise to many fascinating electronic and transport properties. While isolated zigzag graphene nanoribbons are…

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…

Electronic transport with a line (or a few lines) of Anderson type disorder in a zigzag graphene nanoribbon is investigated in presence of Rashba spin-orbit interaction. Such line disorders give rise to peculiar behavior in both charge as…

Hydrogenated graphene, graphane, is studied on oxygen-terminated silicon dioxide substrate using ab initio calculations. A structure with hydrogenation only on one side of the graphene layer is found stable and its hydrogen configurations…

Recent experiments indicate room-temperature ferromagnetism in graphite like materials. This paper offers an multiple spin state analysis to find out the origine of ferromagnetism in case of nano meter size graphene molecule.First principle…

We have investigated structure, electronic, and magnetic properties of metal-terminated zigzag graphene nanoribbons (M-ZGNRs) by first-principles calculations. Two families of metal terminations are studied: (1) 3d-transition metals (TMs)…

With advanced synthetic techniques, a wide variety of well-defined graphene nano-ribbons (GNRs) can be produced with atomic precision. Hence, finding the relation between their structures and properties becomes important for the rational…

Two types of graphene nanoribbons: (a) potassium-split graphene nanoribbons (GNRs), and (b) oxidative unzipped and chemically converted graphene nanoribbons (CCGNRs) were investigated for their magnetic properties using the combination of…

A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…

The magnetoconductance of graphene nanoribbons with rough zigzag and armchair edges is studied by numerical simulations. nanoribbons with sufficiently small bulk disorder show a pronounced magnetoconductance minimum at cyclotron radii close…

First principles density-functional theory calculations were performed to investigate quantum confinement and edge effects on the electronic properties of zigzag green phosphorene nanoribbons (ZGPNRs) with edge chemical species including H,…

The geometrical, electronic, and magnetic properties of twisted zigzag-edged graphene nanoribbons (ZGNRs) and novel graphene M\"obius strips (GMS) are systematically investigated using first-principles density functional calculations. The…

The insulating magnetic phase in graphene zigzag ribbons, predicted both by density functional and mean field Hubbard model calculations, is described without additional approximations with a BCS wave function of two phase-locked…

We investigate the edge-state magnetism of graphene nanoribbons using projective quantum Monte Carlo simulations and a self-consistent mean-field approximation of the Hubbard model. The static magnetic correlations are found to be short…

Graphene nanoribbons (GNRs) are one-dimensional nanostructures predicted to display a rich variety of electronic behaviors. Depending on their structure, GNRs realize metallic and semiconducting electronic structures with band gaps that can…

We will present brief overview on the electronic and transport properties of graphene nanoribbons focusing on the effect of edge shapes and impurity scattering. The low-energy electronic states of graphene have two non-equivalent massless…

We have performed density functional calculations as well as employed a tight-binding theory, to study the effect of passivation of zigzag graphene nanoribbons (ZGNR) by Hydrogen. We show that each edge C atom bonded with 2 H atoms open up…