Electrode-molecule interface effects on molecular conductance

Author

Tarakeshwar, P. ; Palacios, Juan Jose ; Kim, Dae M.

Author_Institution

Sch. of Comput. Sci., Korea Inst. of Adv. Study, Seoul

Volume

1

fYear

2006

fDate

22-25 Oct. 2006

Firstpage

156

Lastpage

157

Abstract

The interaction of an organic molecule with different metal electrodes is investigated by ab initio calculations. The results show that the chemical nature of the electrode atomic species and interface geometry elicit significant geometrical changes in the molecule at distances as great as 1 nm from the interface together with substantial modification of the electronic properties. Also, the orientations of the metal electrode-molecule interface give rise to significant changes in the electron density profile of the molecule. Thus, metal electrodes possessing similar work functions give rise to different conductance characteristics when contacted to the same molecule.

Keywords

electrodes; molecular electronics; molecules; nanotechnology; electrode-molecule interface; electron density profile; metal electrodes; molecular conductance; nanoscale circuits; organic molecule; Chemicals; Circuits; Computer interfaces; Electrodes; Electrons; Energy states; Geometry; Guidelines; Molecular electronics; Solid modeling; I-V characteristics; electrode; interface effects; molecular conductance; molecular devices;

fLanguage

English

Publisher

ieee

Conference_Titel

Nanotechnology Materials and Devices Conference, 2006. NMDC 2006. IEEE

Conference_Location

Gyeongju

Print_ISBN

978-1-4244-0540-4

Electronic_ISBN

978-1-4244-0541-1

Type

conf

DOI

10.1109/NMDC.2006.4388726

Filename

4388726