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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…
Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C60 intercalated between graphene and a substrate. They observed interesting phenomena ranging from reaction between C60 molecules under…
In this article we study the ferromagnetic behavior of ABC-stacked trilayer graphene. This is done using a nearest-neighbor tight-binding model, in the presence of long-range Coulomb interactions. For a given electron-electron interaction g…
Electronic structure and magnetic interactions of a Tb adatom on graphene are investigated from first principles using combination of density functional theory and multiconfigurational quantum chemistry techniques including spin-orbit…
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 spin-polarized electronic structure and half-metallicity of zigzag graphene nanoribbons (ZGNRs) with asymmetric edge terminations are investigated by using first principles calculations. It is found that compared with symmetric…
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…
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…
The paper presents the author view on spin-rooted properties of graphene supported by numerous experimental and calculation evidences. Dirac fermions of crystalline graphene and local spins of graphene molecules are suggested to meet a…
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…
Zigzag edges of graphene nanostructures host localized electronic states that are predicted to be spin-polarized. However, these edge states are highly susceptible to edge roughness and interaction with a supporting substrate, complicating…
Carbon nitride-based nanostructures have attracted special attention (from theory and experiments) due to their remarkable electromechanical properties. In this work we have investigated the mechanical properties of some graphene-like…
ABC-stacked multilayer graphene (ABC-MLG) exhibits topological surface flat bands with a divergent density of states, leading to many-body instabilities at charge neutrality. Here, we explore electronic ordering within a mean-field approach…
Zigzag edges of neutral armchair-oriented Graphene Nano-Ribbons show states strongly localized at those edges. They behave as free radicals that can capture electrons during processing, increasing ribbon's stability. Thus, charging and its…
Graphene is a nonmagnetic semimetal and cannot be directly used as electronic or spintronic devices. We demonstrate that graphene quantum dots (GQDs) can exhibit strong edge magnetism and tunable energy gaps due to the presence of localized…
The electronic and magnetic properties of zigzag graphene nanoribbons with asymmetric notches along their edges are investigated by first principle density functional theory calculations. It is found that the electronic and magnetic…
Spin-ordered electronic states in hydrogen-terminated zigzag nanographene give rise to magnetic quantum phenomena that have sparked renewed interest in carbon-based spintronics. Zigzag graphene nanoribbons (ZGNRs), quasi one-dimensional…
We investigate the occurrence of magnetic and charge density wave instabilities in rhombohedral-stacked multilayer (three to eight layers) graphene by first principles calculations including exact exchange. Neglecting spin-polarization, an…
We investigate the spin-dependent thermoelectric effect of graphene flakes with magnetic edges in the ballistic regime. Employing static, respectively, dynamic mean-field theory we first show that magnetism appears at the zigzag edges for a…
Here we analyze the electron transport properties of a device formed of two crossed graphene nanoribbons with zigzag edges (ZGNRs) in a spin state with total magnetization different from zero. While the ground state of ZGNRs has been shown…