Formation mechanism and physical properties of
Michigan State University, USA
Significant advances in Materials Science have been achieved by
harnessing specific functionalities of nanostructures, such as
improved mechanical, electrical and thermal properties, for
particular applications. Predictive ab initio calculations
suggest that designer nanostructures, such as schwarzites and
related foam structures of carbon, may combine low gravimetric
density with high stiffness and favorable electrical as well as
thermal conductivity. Unusual charge and thermal transport
properties can be expected in peapods consisting of doped
fullerenes or diamondoids enclosed in a carbon nanotube.
Successful synthesis of such nanostructures precludes detailed
understanding of their microscopic formation mechanism.
Combination of molecular dynamics simulations and total energy
calculations provide guidelines to achieving chirality selective
synthesis of carbon nanotubes without metal catalyst or the
formation of unusual nanostructures on carbon saturated metals.
Since direct observation of such atomic-scale processes is very
hard by experimental means, computer simulations are a welcome
alternative to gain microscopic insight into the underlying
 S. Park, K. Kittimanapun, J.-S. Ahn, Y.-K. Kwon and D. Tomanek,
J. Phys.: Condens. Matter 22, 334220 (2010).
 K. Umemoto, S. Saito, S. Berber, D. Tomanek, Phys. Rev. B
64, 193409 (2001).