Molecular electronics and first-principles methods
Materials Science
2007-05-23 v1 Mesoscale and Nanoscale Physics
Abstract
We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present various results on a simple system such as a clean Au nanocontact and the same nanocontact in the presence of hydrogen that illustrate the applicability of this method in the study and interpretation of a large range of experiments in the field of molecular electronics.
Cite
@article{arxiv.cond-mat/0301270,
title = {Molecular electronics and first-principles methods},
author = {J. J. Palacios and A. J. Perez-Jimenez and E. Louis and J. A. Verges and E. SanFabian},
journal= {arXiv preprint arXiv:cond-mat/0301270},
year = {2007}
}
Comments
Lecture notes of tutorial given at the Summer School Nicolas Cabrera on "Molecular Electronics" held in Miraflores (Spain), September 2002