6533b85cfe1ef96bd12bc9a9
RESEARCH PRODUCT
Structural, chemical and dynamical trends in graphene grain boundaries
Hannu HäkkinenPekka KoskinenSami Malolasubject
Condensed Matter - Materials ScienceMaterials scienceCondensed matter physicsGrapheneDangling bondMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciences02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciences0104 chemical sciencesElectronic Optical and Magnetic Materialslaw.inventionTopological defectlawLattice (order)Grain boundary0210 nano-technologydescription
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the grain boundaries of graphene. We use density-functional tight-binding method to calculate trends in energy, atomic structure (polygon composition), chemical reactivity (dangling bond density), corrugation heights (inflection angles), and dynamical properties (vibrations), as a function of lattice orientation mismatch. The observed trends and their mutual interrelations are plausibly explained by structure, and supported by past experiments.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-04-08 |