Journal
NANOTECHNOLOGY
Volume 21, Issue 49, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0957-4484/21/49/495202
Keywords
-
Funding
- National Natural Science Foundation of China [60771002]
- Ministry of Education [NCET-07-0014]
- MOST of China [2007CB936204]
- Science Foundation of Ireland [07/IN.1/I945, 07/RFP/PHYF235]
- CRANN
- Science Foundation Ireland (SFI) [07/RFP/PHYF235] Funding Source: Science Foundation Ireland (SFI)
Ask authors/readers for more resources
The electronic transport properties of a single benzene molecule connected to gold and platinum electrodes through the direct Au-C or Pt-C bond are investigated by using a self-consistent ab initio approach that combines the non-equilibrium Green's function (NEGF) formalism with density functional theory (DFT). Our calculations show that the benzene molecule can bind to the Au(111) surface via direct Au-C bond at the adatom, atop and bridge sites. The largest zero-bias conductance is calculated for the bridge site but it is only G = 0.37G(0) (G(0) = 2e(2)/h). In contrast benzene binds to the Pt(111) surface via direct Pt-C bond only at the adatom and atop sites. When the binding site is the adatom a stable molecular junction forms with a zero-bias conductance as large as 1.15G(0). This originates from the efficient coupling between the extended pi-type highest occupied molecular orbital of benzene and the conducting states of the Pt electrodes via the 5d(xz) atomic orbital of the adatoms. The calculated transmission is robust to the choice of DFT functionals, illustrating the potential of the Pt-C bond for constructing future molecular electronic devices.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available