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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
Sixth 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.


*Corresponding Address:
Keith Runge
Chemical and Analytical Sciences Division,Oak Ridge National Laboratory, Oak Ridge, TN 37831-6197
Phone: (423) 574-4992; Fax: (423) 576-5235
email: rungek@ornl.gov



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