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Nanoparticle-catalyzed growth of carbon nanotubes: Chirality control

Project Acronym NATURE
Scientific Discipline Nanoscience, Materials Science
Principal Investigator(s) Risto Nieminen
Leading Institution Helsinki University of Technology , Finland
Partner Institution(s)
  • University of Paris , France
DEISA Home Site CSC

Project summary and results

Our DEISA effort focused on three different projects, but applying very similar first principles methods. The fi rst project concerns the possibility of controlling the growth and properties of metallic nanoclusters on insulating surfaces by changing the electronic structure of metal adatom impurities on the surface. The other projects concerned studying the effect of impurities in carbon nanostructures: one project considered the role that iron could play in increasing the magnetic coupling of intrinsic carbon defects in carbon nanotubes; the second project studied the potential of fullerenes for hydrogen storage. In all projects, the large computational load made the use of the DEISA resources essential, and allowed one to consider size and time scales impossible to treat with standard resources.

 

Representation of C20 based 3D structures considered within the project.

DEISA resources used

  • The project was run on FZJ's JUMP system.
  • We accessed the LoadLeveler batch system and employed the GPFS file systems.
  • DEISA provided us computing resources we could not have been able to use otherwise.

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