Title :
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
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;
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
DOI :
10.1109/NMDC.2006.4388726
