Seminars Archive

Electronic structure and ballistic transport in functionalized nanotubes

Abstract


Tuesday, September 21, 2004, 14:30
Seminar Room, ground floor, Building "T"
Sincrotrone Trieste, Basovizza
Electronic structure and ballistic transport in functionalized nanotubes


Nicola Marzari

( Department of Materials Science and Engineering, MIT)
Abstract
We have combined large-scale electronic-structure simulations and the maximally-localized representation of the Kohn-Sham orbitals in an efficient approach that allows to calculate inexpensively and "on-the-fly" the full band structure and the Landauer quantum conductance of complex nanostructures containing hundreds or thousands of atoms. We apply this method to the case of functionalized nanotubes, where the decoration of the sidewalls with different covalently-attached functional groups allows us to propose new avenues to engineer or control the electronic and structural properties of these challenging materials