相关论文: Interaction of iron clusters (Fe_n; n <= 6) with 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 investigate a well defined heterostructure constituted by magnetic Fe layers sandwiched between graphene (Gr) and Ir(111). The challenging task to avoid Fe-C solubility and Fe-Ir intermixing has been achieved with atomic controlled Fe…
The effect of electronic interactions in graphene with vacancies or resonant scatterers is investigated. We apply dynamical mean-field theory in combination with quantum Monte Carlo simulations, which allow us to treat non-perturbatively…
The interaction between two different materials can present novel phenomena that are quite different from the physical properties observed when each material stands alone. Strong electronic correlations, such as magnetism and…
Motivated by recent experimental data (Sepioni, M. et al. Phys. Rev. Lett. 2010, 105, 207205), we have studied the possibility of forming magnetic clusters with spin S> 1/2 on graphene by adsorption of hydrogen atoms or hydroxyl groups.…
The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the…
An elegant approach on the synthesis of graphene on the strong ferromagnetic (FM) material Mn$_5$Ge$_3$ is proposed via intercalation of Mn in the graphene-Ge(111) interface. According to the DFT calculations, graphene in this strongly…
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…
Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work the modification of the electronic and…
The electronic structure and magnetic properties of the graphene/Fe/Ni(111) system were investigated via combination of the density functional theory calculations and electron-spectroscopy methods. This system was prepared via intercalation…
Tailor-made magnetic nanostructures offer a variety of functionalities useful for technological applications. In this work, we explore the possibilities of realizing Fe nanostructures at the interfaces of 2D graphene and h-BN by ab initio…
Defect-induced magnetic moments are at the center of the research effort on spintronic applications of graphene. Here we study the problem of a nonmagnetic impurity in graphene with a new theoretical method, inhomogeneous cluster dynamical…
We have followed a "molecular" approach to study impurity effects in graphene. This is thought as the limiting case of an infinitely large cluster of benzene rings. Therefore, we study several carbon clusters, with increasing size, from…
We study electronic properties of graphene with finite concentration of vacancies or other resonant scatterers by a straightforward lattice Quantum Monte Carlo calculations. Taking into account realistic long-range Coulomb interaction we…
When electrons are confined in two dimensions and subjected to strong magnetic fields, the Coulomb interactions between them become dominant and can lead to novel states of matter such as fractional quantum Hall liquids. In these liquids…
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 study, we investigate the isolated magnetic interactions between two identical Fe atoms divacantly-substituted into graphene. Using density functional theory, we simulated the electronic and magnetic properties for a supercell of…
We use first-principles calculations based on density functional theory to investigate the magnetic exchange interaction of Fe clusters on Rh(111) and Ru(0001). We consider dimers, trimers, tetramers, and pentamers of different shape in fcc…
Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. The correlation…