1,627 research outputs found

    Cones, pringles, and grain boundary landscapes in graphene topology

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    A polycrystalline graphene consists of perfect domains tilted at angle {\alpha} to each other and separated by the grain boundaries (GB). These nearly one-dimensional regions consist in turn of elementary topological defects, 5-pentagons and 7-heptagons, often paired up into 5-7 dislocations. Energy G({\alpha}) of GB computed for all range 0<={\alpha}<=Pi/3, shows a slightly asymmetric behavior, reaching ~5 eV/nm in the middle, where the 5's and 7's qualitatively reorganize in transition from nearly armchair to zigzag interfaces. Analysis shows that 2-dimensional nature permits the off-plane relaxation, unavailable in 3-dimensional materials, qualitatively reducing the energy of defects on one hand while forming stable 3D-landsapes on the other. Interestingly, while the GB display small off-plane elevation, the random distributions of 5's and 7's create roughness which scales inversely with defect concentration, h ~ n^(-1/2)Comment: 9 pages, 4 figure

    Twisting Graphene Nanoribbons into Carbon Nanotubes

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    Although carbon nanotubes consist of honeycomb carbon, they have never been fabricated from graphene directly. Here, it is shown by quantum molecular-dynamics simulations and classical continuum-elasticity modeling, that graphene nanoribbons can, indeed, be transformed into carbon nanotubes by means of twisting. The chiralities of the tubes thus fabricated can be not only predicted but also externally controlled. This twisting route is an opportunity for nanofabrication, and is easily generalizable to ribbons made of other planar nanomaterials.Comment: 9 pages, 10 figure

    Spectral properties of rotating electrons in quantum dots and their relation to quantum Hall liquids

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    The exact diagonalization technique is used to study many-particle properties of interacting electrons with spin, confined in a two-dimensional harmonic potential. The single-particle basis is limited to the lowest Landau level. The results are analyzed as a function of the total angular momentum of the system. Only at angular momenta corresponding to the filling factors 1, 1/3, 1/5 etc. the system is fully polarized. The lowest energy states exhibit spin-waves, domains, and localization, depending on the angular momentum. Vortices exist only at excited polarized states. The high angular momentum limit shows localization of electrons and separation of the charge and spin excitations.Comment: 14 pages 18 figure

    Current-spin-density functional study of persistent currents in quantum rings

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    We present a numerical study of persistent currents in quantum rings using current spin density functional theory (CSDFT). This formalism allows for a systematic study of the joint effects of both spin, interactions and impurities for realistic systems. It is illustrated that CSDFT is suitable for describing the physical effects related to Aharonov-Bohm phases by comparing energy spectra of impurity-free rings to existing exact diagonalization and experimental results. Further, we examine the effects of a symmetry-breaking impurity potential on the density and current characteristics of the system and propose that narrowing the confining potential at fixed impurity potential will suppress the persistent current in a characteristic way.Comment: 7 pages REVTeX, including 8 postscript figure

    On the formation of Wigner molecules in small quantum dots

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    It was recently argued that in small quantum dots the electrons could crystallize at much higher densities than in the infinite two-dimensional electron gas. We compare predictions that the onset of spin polarization and the formation of Wigner molecules occurs at a density parameter rs4aBr_s\approx 4 a_B^* to the results of a straight-forward diagonalization of the Hamiltonian matrix

    Bayesian Parameter Estimation for Latent Markov Random Fields and Social Networks

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    Undirected graphical models are widely used in statistics, physics and machine vision. However Bayesian parameter estimation for undirected models is extremely challenging, since evaluation of the posterior typically involves the calculation of an intractable normalising constant. This problem has received much attention, but very little of this has focussed on the important practical case where the data consists of noisy or incomplete observations of the underlying hidden structure. This paper specifically addresses this problem, comparing two alternative methodologies. In the first of these approaches particle Markov chain Monte Carlo (Andrieu et al., 2010) is used to efficiently explore the parameter space, combined with the exchange algorithm (Murray et al., 2006) for avoiding the calculation of the intractable normalising constant (a proof showing that this combination targets the correct distribution in found in a supplementary appendix online). This approach is compared with approximate Bayesian computation (Pritchard et al., 1999). Applications to estimating the parameters of Ising models and exponential random graphs from noisy data are presented. Each algorithm used in the paper targets an approximation to the true posterior due to the use of MCMC to simulate from the latent graphical model, in lieu of being able to do this exactly in general. The supplementary appendix also describes the nature of the resulting approximation.Comment: 26 pages, 2 figures, accepted in Journal of Computational and Graphical Statistics (http://www.amstat.org/publications/jcgs.cfm

    Diffusion Monte Carlo study of circular quantum dots

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    We present ground and excited state energies obtained from Diffusion Monte Carlo (DMC) calculations, using accurate multiconfiguration wave functions, for NN electrons (N13N\le13) confined to a circular quantum dot. We analyze the electron-electron pair correlation functions and compare the density and correlation energies to the predictions of local spin density approximation theory (LSDA). The DMC estimated change in electrochemical potential as function of the number of electrons in the dot is compared to that from LSDA and Hartree-Fock (HF) calculations.Comment: 7 pages, 4 eps figures. To be published in Phys. Rev. B, September 15th 2000. See erratum cond-mat/030571

    Determination of the Bending Rigidity of Graphene via Electrostatic Actuation of Buckled Membranes

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    The small mass and atomic-scale thickness of graphene membranes make them highly suitable for nanoelectromechanical devices such as e.g. mass sensors, high frequency resonators or memory elements. Although only atomically thick, many of the mechanical properties of graphene membranes can be described by classical continuum mechanics. An important parameter for predicting the performance and linearity of graphene nanoelectromechanical devices as well as for describing ripple formation and other properties such as electron scattering mechanisms, is the bending rigidity, {\kappa}. In spite of the importance of this parameter it has so far only been estimated indirectly for monolayer graphene from the phonon spectrum of graphite, estimated from AFM measurements or predicted from ab initio calculations or bond-order potential models. Here, we employ a new approach to the experimental determination of {\kappa} by exploiting the snap-through instability in pre-buckled graphene membranes. We demonstrate the reproducible fabrication of convex buckled graphene membranes by controlling the thermal stress during the fabrication procedure and show the abrupt switching from convex to concave geometry that occurs when electrostatic pressure is applied via an underlying gate electrode. The bending rigidity of bilayer graphene membranes under ambient conditions was determined to be 35.515+2035.5^{+20}_{-15} eV. Monolayers have significantly lower {\kappa} than bilayers
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