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We report the local atomic and electronic structure of a nitrogen-doped graphite surface by scanning tunnelling microscopy, scanning tunnelling spectroscopy, X-ray photoelectron spectroscopy, and first-principles calculations. The…
The magnetic and electrical properties of nitrogen doped diamond system have been studied within the framework of a density functional theoretical approach. Spin-polarised calculations reveal that only the nitrogen doped system with…
We investigate the electronic and magnetic properties of hydrogenated carbon nanotubes using ab initio spin-polarized calculations within both the local density approximation (LDA) and the generalized gradient approximation (GGA). We find…
High quality graphene nanoribbons (GNRs) grown by on-surface synthesis strategies with atomic precision can be controllably doped by inserting heteroatoms or chemical groups in the molecular precursors. Here, we study the electronic…
We determine the electronic structure of a graphene sheet on top of a lattice-matched hexagonal boron nitride (h-BN) substrate using ab initio density functional calculations. The most stable configuration has one carbon atom on top of a…
We present a x-ray dichroism study of graphite surfaces that addresses the origin and magnitude of ferromagnetism in metal-free carbon. We find that, in addition to carbon $\pi$ states, also hydrogen-mediated electronic states exhibit a net…
We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge…
Presence of flat bands and edge states at the Fermi level in graphene nanoribbons with zigzag edges is one of the most interesting and attracting properties of nanocarbon materials but it is believed that they are quite fragile states and…
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…
Emergence of $\pi$-magnetism in open-shell nanographenes has been theoretically predicted decades ago but their experimental characterization was elusive due to the strong chemical reactivity that makes their synthesis and stabilization…
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…
As a possible way of modifying the intrinsic properties of graphene we study the doping of graphene by embedded boron clusters with density functional theory. Cluster doping is technologically relevant as the cluster implantation technique…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
Ferromagnetism in carbon-based materials is appealing for both applications and fundamental science purposes because carbon is a light and bio-compatible material that contains only s and p electrons in contrast to traditional ferromagnets…
First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of…
Carbon(C) doped hexagonal boron nitride(hBN) has been experimentally reported in recent years to be a possible catalytic host to oxygen reduction reaction(ORR), as well as a possible ferromagnet at room temperature. Substitution by C in hBN…
The detailed analysis of the problem of possible magnetic behavior of the carbon-based structures was fulfilled to elucidate and resolve (at least partially) some unclear issues. It was the purpose of the present paper to look somewhat more…
We perform first-principles calculations to investigate the structural and electronic properties of metal-doped (10, 0) carbon nanotubes (CNTs) on a single hexagonal boron nitride (hBN) sheet in the presence of an external electric field.…
Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…