Related papers: Magnetization of Graphane by Dehydrogenation
Using first-principles plane wave calculations we predict that electronic and magnetic properties of graphene nanoribbons can be affected by defect-induced itinerant states. The band gaps of armchair nanoribbons can be modified by hydrogen…
We study the local moment formation and the Kondo effect at single-atom vacancies in Graphene. We develop a model accounting for the vacancy reconstruction as well as non-planarity effects induced by strain and/or temperature. Thus, we find…
Atomic vacancies have a strong impact in the mechanical, electronic and magnetic properties of graphene-like materials. By artificially generating isolated vacancies on a graphite surface and measuring their local density of states on the…
In this thesis, I propose a practical way to stabilize half passivated graphene (graphone). I show that the dipole moments induced by a hexagonal-boron nitride (h-BN) substrate on graphene stabilize the hydrogen atoms on one sublattice of…
We examine the conditions necessary for the presence of localized magnetic moments on adatoms with inner shell electrons in graphene. We show that the low density of states at the Dirac point, and the anomalous broadening of the adatom…
Magnetic properties of a single vacancy in graphene is a relevant and still unsolved problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while several calculations based on density…
Controlling magnetism of transition metal atoms by pairing with $\pi$ electronic states of graphene is intriguing. Herein, through first - principle computation we explore the possibility of switching magnetization by forming the…
In this review we discuss the multifaceted problem of spin transport in hydrogenated graphene from a theoretical perspective. The current experimental findings suggest that hydrogenation can either increase or decrease spin lifetimes, which…
Graphene corrugations affect hybridization of $\pi$ and $\sigma$ orbitals of carbon atoms in graphene based systems. It can as well break differently the symmetry of the electron transfer integrals for different strip boundaries. Using…
Realizing controllable room-temperature ferromagnetism in carbon-based materials is one of recent prospects. The magnetism in graphene nanostructures reported previously is mostly formed near the vacancies, zigzag edges, or impurities by…
A possibility to control magnetic properties by using electric fields is one of the most desirable characteristics for spintronics applications. Finding a suitable material remains an elusive goal, with only a few candidates found so far.…
Magnetic properties of a single vacancy in graphene is a relevant and still much discussed problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while calculations based on density…
Using first-principles calculations within density functional theory we demonstrate that the adsorption of single oxygen atom results in significant electron transfer from graphene to oxygen. This strongly disturbs the charge landscape of…
We report the chemical reaction of single-layer graphene with hydrogen atoms, generated in situ by electron-induced dissociation of hydrogen silsesquioxane (HSQ). Hydrogenation, forming sp3 C-H functionality on the basal plane of graphene,…
We address the electronic structure and magnetic properties of vacancies and voids both in graphene and graphene ribbons. Using a mean field Hubbard model, we study the appearance of magnetic textures associated to removing a single atom…
We study from first principles the magnetism in graphene induced by single carbon atom defects. For two types of defects considered in our study, the hydrogen chemisorption defect and the vacancy defect, the itinerant magnetism due to the…
A range of twist angles between adjacent surfaces/volumes are intrinsic to natural graphite or artificially design in multi-layer graphene. In addition, stacking faults can be created by the application of mechanic, electric or magnetic…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…
Although the unconventional $\pi$-magnetism at the zigzag edges of graphene holds promise for a wide array of applications, whether and to what degree it plays a role in their chemistry remains poorly understood. Here, we investigate the…
Nanographenes with zigzag edges are predicted to manifest non-trivial pi-magnetism resulting from the interplay of hybridization of localized frontier states and Coulomb repulsion between valence electrons. This provides a chemically…