First-Principles Study of the Electronic and Magnetic Properties of Defects in Carbon Nanostructures

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 studies using density functional calculations on two types of defects in carbon nanostructures: Substitutional doping with transition metals, and sp$^3$-type defects created by covalent functionalization with organic and inorganic molecules. We focus on such defects because they can be used to create and control magnetism in graphene-based materials. Our main results are summarized as follows: i)Substitutional metal impurities are fully understood using a model based on the hybridization between the $d$ states of the metal atom and the defect levels associated with an unreconstructed D$_{3h}$ carbon vacancy. We identify three different regimes, associated with the occupation of distinct hybridization levels, which determine the magnetic properties obtained with this type of doping; ii) A spin moment of 1.0 $\mu_B$ is always induced by chemical functionalization when a molecule chemisorbs on a graphene layer via a single C-C (or other weakly polar) covalent bond. The magnetic coupling between adsorbates shows a key dependence on the sublattice adsorption site. This effect is similar to that of H adsorption, however, with universal character; iii) The spin moment of substitutional metal impurities can be controlled using strain. In particular, we show that although Ni substitutionals are non-magnetic in flat and unstrained graphene, the magnetism of these defects can be activated by applying either uniaxial strain or curvature to the graphene layer. All these results provide key information about formation and control of defect-induced magnetism in graphene and related materials.

Monte Carlo simulation of cluster growth in surface defects induced by the tip of a scanning tunnelling microscope

First steps are taken to model the electrochemical deposition of metals in nanometer-sized cavities. In the present work, the electrochemical deposition of Cu atoms in nanometer-sized holes dug on Au(111) is investigated through Monte Carlo simulations using the embedded atom method to represent particle interactions. By sweeping the chemical potential of Cu, a cluster is allowed to grow within the hole rising four atomic layers above the surface. Its lateral extension remains confined to the area defined by the borders of the original defect. (C) 2004 Elsevier B.V. All rights reserved.

Monotonically normal topological vector spaces are stratifiable

We prove that for any Hausdorff topological vector space E over the field R there exists A subset of E such that E is homeomorphic to a subset of A x R and A x R is homeomorphic to a subset of E. Using this fact we prove that E is monotonically normal if and only if E is stratifiable.

Decay measures on locally compact abelian topological groups

Source: PROCEEDINGS OF THE ROYAL SOCIETY OF EDINBURGH SECTION A-MATHEMATICS Volume: 131 Pages: 1257-1273 Part: Part 6 Published: 2001 Times Cited: 5 References: 23 Citation MapCitation Map beta Abstract: We show that the Banach space M of regular sigma-additive finite Borel complex-valued measures on a non-discrete locally compact Hausdorff topological Abelian group is the direct sum of two linear closed subspaces M-D and M-ND, where M-D is the set of measures mu is an element of M whose Fourier transform vanishes at infinity and M-ND is the set of measures mu is an element of M such that nu is not an element of MD for any nu is an element of M \ {0} absolutely continuous with respect to the variation \mu\. For any corresponding decomposition mu = mu(D) + mu(ND) (mu(D) is an element of M-D and mu(ND) is an element of M-ND) there exist a Borel set A = A(mu) such that mu(D) is the restriction of mu to A, therefore the measures mu(D) and mu(ND) are singular with respect to each other. The measures mu(D) and mu(ND) are real if mu is real and positive if mu is positive. In the case of singular continuous measures we have a refinement of Jordan's decomposition theorem. We provide series of examples of different behaviour of convolutions of measures from M-D and M-ND.

Universal Abelian topological groups

A topological group G is said to be universal in a class K of topological groups if G is an element of K and if for every group H is an element of K there is a subgroup K of G that is isomorphic to H as a topological group. A group is constructed that is universal in the class of separable metrizable topological Abelian groups.

The Influence of Point Defects and Inhomogeneous Strain on the Functional Behaviour of Thin film Ferroelectrics

An attempt has been made to unequivocally identify the influence that inhomogeneous strain fields, surrounding point defects, have on the functional properties of thin film ferroelectrics. Single crystal thin film lamellae of BaTiO3 have been integrated into capacitor structures, and the functional differences between those annealed in oxygen and those annealed in nitrogen have been mapped. Key features, such as the change in the paraelectric-ferroelectric phase transition from first to second order were noted and found to be consistent with mean field modeling predictions for the effects of inhomogeneous strain. Switching characteristics appeared to be unaffected, suggesting that point defects have a low efficacy in domain wall pinning.