Related papers: Stability and magnetism in complex multivacancy gr…
The stability of graphene multivacancy systems is studied using Density Functional Theory (DFT) calculations. This work describes the evolution of the energy of formation per carbon atom for zigzag and armchair complementary figures -i.e.…
The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a…
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…
The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non…
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…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
Novel systems of layered graphene are attracting interest for theories and applications. The stability, band structures of few-layer graphite films, and their dependence on electric field applied along the c-axis are examined within the…
Recent synthesis of fluorinated graphene introduced interesting stable derivatives of graphene. In particular, fluorographene (CF), namely fully fluorinated chair conformation, is found to display crucial features, such as high mechanical…
Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…
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…
Graphene clusters consisting of 24 to 150 carbon atoms and hydrogen termination at the zigzag boundary edges have been studied, as well as clusters disordered by vacancy(s). Density Function Theory and Gaussian03 software were used to…
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…
A tight-binding model with randomly fluctuating atomic positions is studied to discuss the effect of strong disorder in graphene. We employ a strong-disorder expansion for the transport quantities and find a diffusive behavior, where the…
The presence of defects can introduce important changes in the electronic structure of graphene, leading to phenomena such as C magnetism. In addition, vacancies are reactive and permit the incorporation of dopants. This paper discusses the…
In order to investigate the interaction between single vacancies in a graphene sheet, we have used spin-polarized density functional theory (DFT). Two distinct configurations were considered, either with the two vacancies located in the…
We use our theory of periodized discrete elasticity to characterize defects in graphene as the cores of dislocations or groups of dislocations. Earlier numerical implementations of the theory predicted some of the simpler defect groupings…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
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…
In this paper we study stationary graphs for functionals of geometric nature defined on currents or varifolds. The point of view we adopt is the one of differential inclusions, introduced in this context in the recent paper [De Lellis, De…
Random vacancies in a graphene monolayer induce defect states that are known to form a narrow impurity band centered around zero energy at half-filling. We use a space-resolved formulation of the quantum metric and establish a strong…