{\em Ab initio} studies of defects in carbon nanofoam structures

ORAL

Abstract

We combine {\em ab initio} density functional and GW calculations to study the stability, electronic and elastic properties of hypothetical cellular foam-like carbon nanostructures. These systems with a mixed sp$^2$/sp$^3$ bonding character are structurally related to bundles of carbon nanotubes. The cross-sectional honeycomb structure may accommodate the same type of structural defects as the honeycomb lattice of graphene. The infinite 3D foam structure is a narrow-gap semiconductor, with the binding energy of atoms nearly 0.5 eV lower than graphene. Quasi-2D layered foam structures of finite thickness may be stabilized by terminating caps. When exposed to hydrostatic pressure, the unit cells of the foam deform significantly from their initially hexagonal shape.

Authors

  • David Tomanek

    Michigan State University

  • Zhen Zhu

    Michigan State University

  • Arkady Krasheninnikov

    University of Helsinki