Hostname: page-component-6bf8c574d5-k2jvg Total loading time: 0 Render date: 2025-03-07T09:23:16.979Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab Intio Simulations of Quatum Transport: Si Clusters and Fullerene Chains

Published online by Cambridge University Press:  01 February 2011

Christopher Roland ,
Vincent Meunier ,
Brian Larade ,
Jeremy Taylor  and
Hong Guo
Christopher Roland
Affiliation:
Department of Physics, North Carolina State University, Raleigh, NC 27695
Vincent Meunier
Affiliation:
Department of Physics, North Carolina State University, Raleigh, NC 27695
Brian Larade
Affiliation:
Department of Physics, McGill University, Montreal PQ Canada H3A 2T8.
Jeremy Taylor
Affiliation:
Mikroeletronik Centret (MIC), Technical University of Danmark, East DK-2800 Kgs. Lyngby, Denmark.
Hong Guo
Affiliation:
Department of Physics, McGill University, Montreal PQ Canada H3A 2T8.
Get access

Abstract

The I-V characteristics of small Sin clusters and short C20 chains between atomistic Al leads were calculated using a new ab initio transport code based on a nonequilibrium Greens function formalism. All of the Si diaplay metallic I-V characteristics with typical conductances ranging between tow and three (units Go = 2e2/h). The transport properties of these molecular devices may be understood in terms of both the bandstructure ofelectrodes, and the molecular levels of the clusters as modified by the lead environment. Turning to the short C20 chains, these behave as short C20 chains, these behave as short nanowires whose tranmission depends sensitively on the orientation and distance between the individual C20 molecules. Transport through the molecular chains is accompained by a significant amount of charge transfer, which however remains localized at the electrode/molecular interface.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 727: Symposium R – Nanostructured Interfaces , 2002 , R11.2
Copyright
Copyright © Materials Research Society 2002

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Collier, C.P. et al, Science 285, 391 (1999); Ibid 289, 1172 (2000).Google Scholar
2. Reed, M.A. et al, Science 278, 252 (1997); J.Chen et al, ibid 286, 1550 (1999); J. Chen etal, Appl. Phys. Lett.77, 1224 (2000).Google Scholar
3. Joachim, C. et al, Phys. Rev. Lett. 74, 2102 (1995); J.K. Gimzewski and C. Joachim, Science 283, 1683 (1999).Google Scholar
4. Ruekes, T. et al, Science 289, 94 (2000).Google Scholar
5. Tans, S.J. et al, Nature (London) 386, 471 (1997); S.J. Tans et al. ibid 393, 49 (1998).Google Scholar
6. Wildoeer, J.W.G. et al, Nature (London) 391, 59 (1998).Google Scholar
7. Xue, Y. et al, Phys. Rev. B 59, 782 (1999).Google Scholar
8. Roland, C., Meunier, V., Larade, B. and Guo, H., submitted to Phys. Rev. B.Google Scholar
9. Roland, C., Larade, B., Taylor, J. and Guo, H., Phys. Rev. B 65, 041401 (2002).Google Scholar
10. Jarrold, M.F., Science 252, 1085 (1991); J. Chem. Phys. 23, 918 (1991).Google Scholar
11.See for example: Jarrold, M.F., J. Chem. Phys. 99, 11 (1995); K.M. Ho et al, Nature (London) 392, 582 (1998).Google Scholar
12.See for example: Phillips, J.C. J. Chem. Phys. 87, 1712 (1987).Google Scholar
13. Zhang, B.L. et al, Phys. Rev. B 46, R7333 (1992).Google Scholar
14. Taylor, J., Guo, H., and Wang, J., Phys. Rev. B 63, 121104 (2001); Phys. Rev. B 63, 245407 (2001).Google Scholar
15. Jauho, A.P., Wingreen, N.S. and Meir, Y., Phys. Rev. B 50, 5528 (1994).Google Scholar
16. Wang, B.G., Wang, J. and Guo, H., Phys.Rev.Lett. 82, 398 (1999); J. Appl.Phys. 86, 5094 (1999).Google Scholar
17. Sanvito, S., Lambert, C.J., Jefferson, J.H. and Bratkovski, A.M., Phys. Rev. B59, 11936 (1999).Google Scholar
18. Larade, B., Taylor, J., Mehrez, H., and Guo, H., Phys.Rev. B 64, 075420 (2001)Google Scholar
19. Meunier, V., Roland, C., Larade, B., and Guo, H., unpublished.Google Scholar
20. Pomorski, P., Larade, B., and Guo, H., unpublished.Google Scholar
21. Larade, B., Taylor, J., Zheng, Q.R., Pomorski, P. and Guo, H., Phys. Rev. B 64, 195402 (2001)Google Scholar
22.We note that the numerical results presented here are somethat different from what was previously presented in Ref.9 Unfortunately our inital k-point sampling of the Al bandstructure of the leads was inadequate, which accounts for the numerical differences.Google Scholar
23. Lang, N.D., and Avouris, Ph., Phys. Rev. Lett. 81, 3515 (1998); ibid 84, 358 (2000).Google Scholar
24. Wang, G.W., Komatsu, K., Murata, Y. and Shiro, M., Nature (London) 387, 583 (1997).Google Scholar