Related papers: sp-Electron Magnetic Clusters with a Large Spin in…
Isolated hydrogen atoms absorbed on graphene are predicted to induce magnetic moments. Here we demonstrate that the adsorption of a single hydrogen atom on graphene induces a magnetic moment characterized by a ~20 meV spin-split state at…
We investigate from first principles a variety of low-dimensional open quantum spin systems based on magnetic nanographene structures that contain spin-1/2 and spin-1 triangulenes and/or olympicenes. These graphene nanostructures behave as…
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…
We carried out density functional calculation to study Co$_{13}$ clusters on graphene. We deposit several free isomers in different disposition respect to hexagonal lattice nodes, studying even the $hcp$ $2d$ isomer recently obtained as the…
In this work, we have studied the chemical and magnetic interactions of Fe_n; n <= 6, clusters with a divacancy site in a graphene sheet by ab-initio density functional calculations. Our results show significant chemical interactions…
Each single hydrogen vacancy created at the surface of graphane gives rise to a local unpaired spin. For domains of hydrogen vacancies the situation is, however complex and depends on the size and geometry of domains, as well as whether the…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
Carbon based systems are prominent candidates for a solid-state spin-qubit due to weak spin-orbit and hyperfine interactions in combination with a low natural abundance of spin carrying isotopes. We consider the effect of the hyperfine…
First-principles calculations of the spin-orbit coupling in graphene with hydrogen adatoms in dense and dilute limits are presented. The chemisorbed hydrogen induces a giant local enhancement of spin-orbit coupling due to $sp^3$…
Magnetic interactions between localized spins-1/2 play a central role in quantum magnetism, spin-based quantum computing, and quantum simulation. The range and strength of these interactions are key figures of merit. Here, we probe exchange…
We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference,…
First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and…
Graphene has attracted a great interest in material science due to its novel electronic structrues. Recently, magnetism discovered in graphene based systems opens the possibility of their spintronics application. This paper provides a…
We present first-principles calculations of the electronic band structure and spin-orbit effects in graphene functionalized with methyl molecules in dense and dilute limits. The dense limit is represented by a 2$\times$2 graphene supercell…
We perform Monte Carlo simulations to study the interplay of structural and magnetic order in single layer graphene covered with magnetic adatoms. We propose that the presence of ripples in the graphene structure can lead to clustering of…
One of the primary objectives in molecular nano-spintronics is to manipulate the spin states of organic molecules with a d-electron center, by suitable external means. In this letter, we demonstrate by first principles density functional…
Spin-orbit coupling (SOC) can provide essential tools to manipulate electron spins in two-dimensional materials like graphene, which is of great interest for both fundamental physics and spintronics application. In this paper, we report the…
The paper presents the author view on spin-rooted properties of graphene supported by numerous experimental and calculation evidences. Dirac fermions of crystalline graphene and local spins of graphene molecules are suggested to meet a…
In this work, we have studied the chemical and magnetic interactions of Fe$_n$ ; n=1-6 clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab-initio density functional…
We theoretically design a graphene-based all-organic ferromagnetic semiconductor by terminating zigzag graphene nanoribbons (ZGNRs) with organic magnets. A large spin-split gap with 100% spin polarized density of states near the Fermi…