Browsing by Subject "DFTB"

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    Understanding of edge and screw dislocations in nanostructures by modeling and simulations
    (2013-02) Dontsova, Evgeniya
    The role of the extended dislocation defects in nanostructures only recently began to be explored. In bulk materials, dislocations are modeled only away from their cores within the framework of the continuum mechanics. It is known that applying continuum modeling in the core region leads to divergences. In nanostructures, the core region dominates and new investigation methods are needed. This work contributes to the fundamental understanding of the role of dislocations in important carbon and zinc oxide nanostructures, by using atomistic investigation methods. In quasi-zero-dimensional structures, thesis describes the first attempt to rationalize dislocation processes in carbon nano-onions. Experiments show that carbon nano-onions exhibit an unusual dislocation dynamics with unexpected attraction of outer edge dislocation towards the core. Atomistic calculations combined with rigorous energy analysis attribute this behavior to an unusual inward driving force on the outer edge dislocation associated with a reduction in the number of dangling bonds. Moving on to quasi-one-dimensional nanostructures, we study the stability of screw-dislocated zinc oxide structures in the wurtzite phase with a symmetry-adapted molecular dynamics methodology, which introduces a significant simplification in the simulation domain size by accounting for the helical symmetry explicitly. The goal is to provide the theoretical support for a universal screw-dislocation-driven growth mechanism suggested by recent experiments. Moreover, the effects of axial screw dislocations on the electronic properties in helical zinc oxide nanowires and nanotubes are explored. We demonstrate significant screw-dislocation-induced band gap modifications that originate in the highly distorted cores. Finally, using the same objective technique, we investigate the stability against torsional deformations of quasi-one-dimensional graphene nanoribbons with bare, F-, and OH-saturated armchair edges. The prevalence of twisted nanoribbons prompted the construction of a simple phenomenological model inspired from the Landau phase transition theory, which is based on the atomistic data and gives the structural parameters of the nanoribbon as functions of its edge chemistry and axial strain.