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