Related papers: Asymmetric graphene model applied to graphite-like…
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…
Tailor-made graphene nanostructures can exhibit symmetry-protected topological boundary states that host localized spin-$1/2$ moments. However, one frequently observes charge transfer on coinage metal substrates, which results in spinless…
We investigated the reduction of the spin stiffness and the appearance of the spiral spin density waves when the electric field is applied on the zigzag graphene nanoribbons for the ferromagnetic and antiferromagnetic edge states. For that…
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…
Magnetic properties and band characteristics of graphene-nano-ribbon (GNR) modified by Fe, Co, and Ni were analyzed by the first principles DFT calculation. Typical unit cell is [C32H2Fe1], [C32H2Co1] and [C32H2Ni1] respectively. The most…
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…
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…
There have recently been various reports of weak ferromagnetism in graphite (1,2) and synthetic carbon materials (3) such as rhombohedral C60 (4), as well as a theoretical prediction of a ferromagnetic instability in graphene sheets (5).…
Graphitic nanostructures, e.g. carbon nanotubes (CNT) and graphene, have been proposed as ideal materials for spin conduction[1-7]; they have long electronic mean free paths[8] and small spin-orbit coupling[9], hence are expected to have…
Void-defect is a possible origin of ferromagnetic feature on pure carbon materials. In our previous paper, void-defect on graphene-nanoribbon show highly polarized spin configuration. In this paper, we studied cases for graphene molecules…
We demonstrate the high stability of simulated graphene hyperbolic pseudospheres under large externally imposed deformations and high temperature annealing. Hyperbolic pseudospheres are produced in a two-step Molecular Dynamics simulation…
Graphene can develop large magnetic moments in custom crafted open-shell nanostructures such as triangulene, a triangular piece of graphene with zigzag edges. Current methods of engineering graphene nano-systems on surfaces succeeded in…
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…
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…
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 construct a three-color Potts-like model for the graphene zigzag edge reconstructed with Stone-Wales carbon rings, in order to study its thermal equilibrium properties. We consider two cases which have different ground-states: the edge…
In this paper, we propose a practical way to stabilize half-hydrogenated graphene (graphone). We show that the dipole moments induced by an hexagonal-boron nitride (h-BN) substrate on graphene stabilize the hydrogen atoms on one sublattice…
We study the energy spectrum and energy levels of the extended Kane-Mele model with magnetic atoms on their zigzag edges. It is demonstrated that the edges of ferromagnetism or antiferromagnetism are enough to break the time-reversal…
Spin-hosting graphene nanostructures are promising metal-free systems for elementary quantum spintronic devices. Conventionally, spins are protected from quenching by electronic bandgaps, which also hinder electronic access to their quantum…
Magnetism of fullerene C60 was studied by three methods of the density functional theory (DFT) calculation, laboratory experiment and astronomical observation. DFT revealed that the most stable spin state was non-magnetic one of Sz=0/2.…