相关论文: Oxygen adsorption effect on magnetic properties of…
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…
We investigate the magnetism in graphite by controlled oxidation. Our approach renders graphite an insulator while maintaining its structure. Fourier transform infrared spectroscopy and X-ray absorption near edge structure spectra reveal…
Room temperature ferromagnetic materials composed only by light elements like carbon, hydrogen and/or nitrogen, so called carbon magnet, are very attractive for creating new material categories both in science and industry. Recently several…
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…
Electronic and magnetic properties of ribbon-shaped nanographite systems with zigzag and armchair edges in a magnetic field are investigated by using a tight binding model. One of the most remarkable features of these systems is the…
Realizing magnetism in graphene/carbon nanostructures is a decade-long challenge. The magnetic edge state and half metallicity in zigzag graphene nanoribbons are particularly promising [Y.-W. Son, et al., Nature 444, 347 (2006)]. However,…
Investigations of the magnetic properties of graphenes prepared by different methods reveal that dominant ferromagnetic interactions coexist along with antiferromagnetic interactions in all the samples. Thus, all the graphene samples…
It is shown that apart from well-known factors, like temperature, substrate, and edge reconstruction effects, also the presence of external contacts is destructive for the formation of magnetic moments at the edges of graphene nanoribbons.…
Hydrogenated nanographite can display spontaneous magnetism. Recently we proposed that hydrogenation of nanographite is able to induce finite magnetization. We have performed theoretical investigation of a graphene ribbon in which each…
The possibility for carbon materials such as activated carbon fibers or graphite ribbons, to support edge-states could change drastically their magnetic properties. The purpose of this work is to propose a novel way to identify the…
Zigzag graphene nanoribbons patterned on graphane are studied using spin-polarized ab initio calculations. We found that the electronic and magnetic properties of the graphene/graphane superlattice strongly depends on the degree of…
We review our recent work on magnetic properties of graphite and related carbon materials. The results demonstrate that a structural disorder, topological defects, as well as adsorbed foreign atoms can be responsible for the occurrence of…
We have performed a first-principles study on the deformation effect of the electronic structures of graphite nanoribbon arrays with zigzag edges on both sides, and the edge atoms are terminated with hydrogen atoms. A uniaxial strain is…
Nanographite systems, where graphene sheets of the orders of the nanometer size are stacked, show novel magnetic properties, such as, spin-glass like behaviors and the change of ESR line widths in the course of gas adsorptions. We…
The influence of carrier density on magnetism in a zigzag graphene nanoribbon is studied in a $\pi$-orbital Hubbard-model mean-field approximation. Departures from half-filling alter the magnetism, leading to states with charge density…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…
We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the…
Antiferromagnetism in stacked nanographite is investigated with using the Hubbard-type model. The A-B stacking is favorable for the hexagonal nanographite with zigzag edges, in order that magnetism appears. Next, we find that the open shell…
We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\mathrm{H_{2}O}$ and $\mathrm{NH_3}$ molecules have been considered.…
We explore possible ways to manipulate the intrinsic edge magnetism in hexagonal graphene nanoflake with zigzag edges, using density functional theory supplemented with on-site Coulomb interaction. The effect of carrier doping, chemical…