Electron Transport Along a Nanowire: A Comparison of Semi-Classical and Quantum Results
Keith Runge*, a, Bobby Sumptera, Donald W. Noida, Stephen K. Grayb
aChemical and Analytical Sciences Division,
Oak Ridge National Laboratory, Oak Ridge, TN 37831-6197
bTheoretical Chemistry Group, Chemistry Division, Argonne
National Laboratory, Argonne, IL 60439
This is an abstract
for a presentation given at the
Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is
available on the web.
Current technology has created nanowire structures with diameters as
small as 10 nanometers and lengths as great as hundreds of microns. The
performance of these nanowires may well differ substantially from the bulk
properties of the materials from which they are fashioned. While the scale
of these nanowires is quite small from a conventional electronics point of
view, they still comprise thousands, if not millions, of nuclei and
electrons. Hence, a full ab initio quantum mechanical calculation of these
structures entails prohibitive computational expense. The prediction of the
properties of these nanowires requires a new efficient approach for
theorists to be able to provide insight that enhance the production cycle.
We present in this work a new approach to this computational problem which
is tested on a sample problem to assess its applicability to electron
transport along nanowires. We compare quantum and semi-classical
calculations on an atomic chain of twenty atoms length to understand the
origin of the electron transport effects that are described by our approach.
Chemical and Analytical Sciences Division,Oak Ridge National Laboratory, Oak Ridge, TN 37831-6197
Phone: (423) 574-4992;
Fax: (423) 576-5235