Molecular electronics and first-principles methods

Thumbnail Image

Date

Authors

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

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.
Lecture notes of tutorial given at the Summer School Nicolas Cabrera on "Molecular Electronics" held in Miraflores (Spain), September 2002

Keywords

Materials Science, Mesoscale and Nanoscale Physics

Citation

URI

http://salesiana.dossiersoluciones.com/handle/123456789/20693

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0301270
 http://arxiv.org/abs/cond-mat/0301270

Collections

arXiv