Related papers: First-principles modeling of the interactions of i…
First-principles calculations of the effect of carbon coverage on the atomic, electronic and magnetic structure of nickel and iron substrates demonstrate insignificant changes in the interatomic distances and magnetic moments on the atoms…
Interaction between adsorbed atoms in graphene is studied using a combination of DFT and the path integral formalism. Our results reveal a complex non-monotonic interaction profile. We show that the strength and sign of the interaction are…
Motivated by recent experimental studies on single molecular magnets grafted on graphene and single walled carbon nanotubes, we investigate the structural, electronic, and magnetic properties of an iron based magnetic molecule grafted on a…
The chapter combines analytical (statistical-thermodynamic and kinetic) with numerical (Kubo-Greenwood-formalism-based) approaches used to ascertain an influence of the configurations of point (impurities, vacancies) and line (grain…
We investigate the interactions between two identical magnetic impurities substituted into a graphene superlattice. Using a first-principles approach, we calculate the electronic and magnetic properties for transition-metal substituted…
This paper explores the transport properties of aluminum-carbon composite material via ab initio methods. Interfacial and electronic dynamics of the aluminum-graphene interface structure were investigated using models of amorphous graphene…
Controlled defect creation is a prerequisite for the detailed study of disorder effects in materials. Here, we irradiate a graphene/Ir(111)-interface with low-energy Ar+ to study the induced structural changes. Combining computer…
We theoretically investigate the impurity levels and exchange interaction between magnetic impurities in graphene driven by an off-resonant circularly polarized light field. Our analysis captures the non-perturbative effects resulting from…
The magnetic properties of disordered graphene and irradiated graphite are systematically studied using a combination of mean-field Hubbard model and first-principles calculations. By considering large-scale disordered models of graphene, I…
The effective spin exchange coupling between impurities (adatoms) on graphene mediated by conduction electrons is studied as a function of the strength of the potential part of the on-site energy $U$ of the electron-adatom interaction. With…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
The formation energies for mono- and bivacancies in graphene in the presence of adatoms of various metals and small metallic clusters have been calculated. It is shown that transition metal impurities, such as iron, nickel and, especially,…
Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first principles molecular dynamics, we perform a systematic…
The interaction of two resonant impurities in graphene has been predicted to have a long-range character with weaker repulsion when the two adatoms reside on the same sublattice and stronger attraction when they are on different…
We study the electronic and structural properties of substitutional impurities of graphenelike nanoporous materials C$_2$N, $tg$-, and $hg$-C$_3$N$_4$ by means of density functional theory calculations. We consider four types of impurities;…
We consider the problem of electron energy states related to strongly localized potential of a single impurity in graphene. Our model simulates the effect of impurity atom substituting the atom of carbon, on the energy spectrum of electrons…
Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…
In this chapter we review the magnetic effects produced by proton irradiation on graphite, disordered carbon and fullerene films. The advantage of proton irradiation is twofold: it enables us to make an impurity analysis simultaneously to…
We review the problem of adatoms in graphene under two complementary points of view, scattering theory and strong correlations. We show that in both cases impurity atoms on the graphene surface present effects that are absent in the physics…
The indirect exchange interaction between magnetic impurities localized in a graphene plane is considered theoretically, with the influence of intrinsic spin-orbit interaction taken into account. Such an interaction gives rise to an energy…