We present microscopic study of electronic and transport properties of single molecules sandwiched between two metallic contacts using Green’s function based modeling approach within both ab initio and self-consistent semi-empirical framework. The methods are applied to thiol-based organic molecules and finite-size single-wall carbon nanotubes respectively. Results on electrostatics, transmission and current-voltage characteristics are presented.
This is a preview of subscription content, access via your institution.
Buy single article
Instant access to the full article PDF.
Tax calculation will be finalised during checkout.
C. Joachim, J. K. Gimzewski and A. Aviram, Nature 408, 541 (2000) and references therein.
Mark A. Reed, Proc. IEEE 97, 652 (1999) and references therein.
C. Dekker, Phys. Today, page 22, May 1999.
R. Martel, V. Derycke, C. Lavoie, J. Appenzeller, K.K. Chan, J. Tersoff and Ph. Avouris, Phys. Rev. Lett. 87, 256805 (2001).
S. Datta, W. Tian, S. Hong, R. Reifenberger, J. J. Henderson and C. P. Kubiak, Phys. Rev. Lett. 79, 2530 (1997).
Y. Xue, S. Datta and M. A. Ratner, J. Chem.Phys. 115, 4292 (2001).
Y. Xue, S. Datta and M. A. Ratner, Chem. Phys. 281, 151 (2002).
Y. Xue and M. A. Ratner, to be published.
About this article
Cite this article
Xue, Y., Ratner, M.A. Microscopic study of electrical transport through single molecules with metallic contacts: Organic molecules and finite carbon nanotube. MRS Online Proceedings Library 761, 68 (2002). https://doi.org/10.1557/PROC-761-B6.8