Dangling bonds and magnetism of grain boundaries in graphene
arXiv:1112.0160 · doi:10.1103/PhysRevB.85.115407
Abstract
Grain boundaries with dangling bonds (DBGB) in graphene are studied by atomistic Monte Carlo and molecular dynamics simulations in combination with density functional (SIESTA) calculations. The most stable configurations are selected and their structure is analyzed in terms of grain boundary dislocations. It is shown that the grain boundary dislocation with the core consisting of pentagon, octagon and heptagon (5-8-7 defect) is a typical structural element of DBGB with relatively low energies. Electron energy spectrum and magnetic properties of the obtained DBGB are studied by density functional calculations. It is shown that the 5-8-7 defect is magnetic and that its magnetic moment survives after hydrogenation. The effects of hydrogenation and of out of plane deformations on the magnetic properties of DBGB are studied.
arXiv comment10 pages, 11 figures, 4 tables, the final version accepted in prb
References in corpus (30)
- The SIESTA method for ab initio order-N materials simulation
- Efficient index handling of multidimensional periodic boundary conditions
- Large-Area Synthesis of High-Quality and Uniform Graphene Films on Copper Foils
- 30 inch Roll-Based Production of High-Quality Graphene Films for Flexible Transparent Electrodes
- High yield production of graphene by liquid phase exfoliation of graphite
- Ultrathin epitaxial graphite: 2D electron gas properties and a route toward graphene-based nanoelectronics
- Imaging Grains and Grain Boundaries in Single-Layer Graphene: An Atomic Patchwork Quilt
- Intrinsic ripples in graphene
- Graphene-Based Liquid Crystal Device
- Emergence of magnetism in graphene materials and nanostructures
- Numerical atomic orbitals for linear scaling
- Electronic transport in polycrystalline graphene
- Anomalous Strength Characteristics of Tilt Grain Boundaries in Graphene
- Topological Defects in Graphene: Dislocations and Grain Boundaries
- From Point Defects in Graphene to Two-Dimensional Amorphous Carbon
- Magnetic Correlations at Graphene Edges
- Room-temperature ferromagnetism in graphite driven by 2D networks of point defects
- Finite temperature lattice properties of graphene beyond the quasiharmonic approximation
- Growth and properties of few-layer graphene prepared by chemical vapor deposition
- Defects of graphene on Ir(111): rotational domains and ridges
- Scaling Properties of Flexible Membranes from Atomistic Simulations: Application to Graphene
- High-temperature ferromagnetism of electrons in narrow impurity bands: Application to CaB
- Melting of graphene: from two to one dimension
- Atomistic simulations of structural and thermodynamic properties of bilayer graphene
- Phonons of graphene and graphitic materials derived from the empirical potential LCBOPII
- Magnetic moments in the presence of topological defects in graphene
- Complex edge effects in zigzag graphene nanoribbons due to hydrogen loading
- Electronic States of Graphene Grain Boundaries
- Revealing common artifacts due to ferromagnetic inclusions in highly-oriented pyrolytic graphite
- An upper bound for the magnetic force gradient in graphite
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- Polycrystalline graphene and other two-dimensional materials
- Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models
- Ferromagnetism in nitrogen doped graphene
- Rotation misorientated graphene moire superlattices on Cu(111): classical molecular dynamics simulations and scanning tunneling microscopy studies
- Topological Aspects of Charge-Carrier Transmission across Grain Boundaries in Graphene
- Electronic properties of graphene nano-flakes: Energy gap, permanent dipole, termination effect and Raman spectroscopy
- Electronic states of disordered grain boundaries in graphene prepared by chemical vapor deposition
- Flat Bands near Fermi Level of Topological Line Defects on Graphite
- Unconventional and Exotic Magnetism in Carbon-Based Structures and Related Materials
- Probing local moments in nanographenes with electron tunneling spectroscopy
- Origin of the vortex displacement field in twisted bilayer graphene
- Vacancies in graphene: an application of adiabatic quantum optimization
- The classical molecular dynamics simulation of graphene on Ru(0001) using a fitted Tersoff interface potential
- Time-lapsed graphene moiré superlattice on Cu(111)
- First Principles Study of Electronic Structure and Transport in Graphene Grain Boundaries
- Observation of Yu-Shiba-Rusinov states in superconducting graphene
- Numerical investigation of the electrical conductivity of irradiated graphene
- Structure and magnetism of disordered carbon