Formation mechanism and physical properties of designer nanostructures

David Tomanek
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[1] and related foam structures[2] 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 processes.
[1] S. Park, K. Kittimanapun, J.-S. Ahn, Y.-K. Kwon and D. Tomanek, J. Phys.: Condens. Matter 22, 334220 (2010).
[2] K. Umemoto, S. Saito, S. Berber, D. Tomanek, Phys. Rev. B 64, 193409 (2001).