Liuming Yan et al 2007 Nanotechnology 18 485701 doi:10.1088/0957-4484/18/48/485701
Liuming Yan1, Eddy J Bautista1 and Jorge M Seminario1,2
Show affiliationsThe current–voltage characteristics of benzene, naphthalene, and anthracene attached to three types of nanoelectrode conformations are calculated using a combined density functional theory and Green's functions approach, whereby the local chemistry and the extended physics of the problem are properly and fully incorporated. The selected molecules are important building units for a scenario of molecular devices to perform analog and logical operations. We find out that conductances are high and tunneling barriers are low when compared to saturated alkanes and unsaturated oligophenylene vinylenes. On the other hand, the conformation of the nanoelectrodes addressing the molecules has a strong effect on the current–voltage characteristics of the molecules. One of the studied conformations is able to eliminate the tunneling barrier by withdrawing electrons from the surface of the nanoelectrodes.
85.35.-p Nanoelectronic devices
85.65.+h Molecular electronic devices
73.63.-b Electronic transport in nanoscale materials and structures
Issue 48 (5 December 2007)
Received 2 August 2007, in final form 20 September 2007
Published 30 October 2007
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