Graphene: a perfect nanoballoon

We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not have a strong influence on the height of the energy barriers for penetration. For defective graphene layers, the penetration barriers decrease exponentially with the size of the defects but they are still sufficiently high that very large defects are needed to make the graphene sheet permeable for small atoms and molecules. This makes graphene a very promising material for the construction of nanocages and nanomembranes.Comment: 4 pages, 4 figures, submitted to Applied Physics Letter

Paramagnetic adsorbates on graphene: a charge transfer analysis

We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic molecules and a graphene layer as calculated with ab initio methods can crucially depend on the size of the supercell used in the calculation. This has important consequences for adsorption studies involving paramagnetic molecules such as NO2 physisorbed on graphene or on carbon nanotubes.Comment: 4 pages, 4 figures, submitted to Applied Physics Letter

Stacking Order dependent Electric Field tuning of the Band Gap in Graphene Multilayers

The effect of different stacking order of graphene multilayers on the electric field induced band gap is investigated. We considered a positively charged top and a negatively charged back gate in order to independently tune the band gap and the Fermi energy of three and four layer graphene systems. A tight-binding approach within a self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We found that the gap for trilayer graphene with the ABC stacking is much larger than the corresponding gap for the ABA trilayer. Also we predict that for four layers of graphene the energy gap strongly depends on the choice of stacking, and we found that the gap for the different types of stacking is much larger as compared to the case of Bernal stacking. Trigonal warping changes the size of the induced electronic gap by approximately 30% for intermediate and large values of the induced electron density

Magneto-exciton in planar type II quantum dots

We study an exciton in a type II quantum dot, where the electron is confined in the dot, but the hole is located in the barrier material. The exciton properties are studied as a function of a perpendicular magnetic field using a Hartree-fock mesh calculation. Our model system consists of a planar quantum disk. Angular momentum (l) transitions are predicted with increasing magnetic field. We also study the transition from a type I to a type II quantum dot which is induced by changing the confinement potential of the hole. For sufficiently large magnetic fields a re-entrant behaviour is found from $l_{h}=0$ to $l_{h}\neq 0$ and back to $l_{h}=0$, which results in a transition from type II to type I.Comment: 6 pages, 12 figure

Induced order and reentrant melting in classical two-dimensional binary clusters

A binary system of classical charged particles interacting through a dipole repulsive potential and confined in a two-dimensional hardwall trap is studied by Brownian dynamics simulations. We found that the presence of small particles \emph{stabilizes} the angular order of the system as a consequence of radial fluctuations of the small particles. There is an optimum in the increased rigidity of the cluster as function of the number of small particles. The small (i.e. defect) particles melt at a lower temperature compared to the big particles and exhibit a \emph{reentrant} behavior in its radial order that is induced by the intershell rotation of the big particles.Comment: 7 pages, 3 figure

Electron-electron interactions in bilayer graphene quantum dots

A parabolic quantum dot (QD) as realized by biasing nanostructured gates on bilayer graphene is investigated in the presence of electron-electron interaction. The energy spectrum and the phase diagram reveal unexpected transitions as function of a magnetic field. For example, in contrast to semiconductor QDs, we find a novel valley transition rather than only the usual singlet-triplet transition in the ground state of the interacting system. The origin of these new features can be traced to the valley degree of freedom in bilayer graphene. These transitions have important consequences for cyclotron resonance experiments.Comment: 5 pages, 5 figures, to appear in Phys. Rev.