Title :
Electrode–Molecule Interface Effects on Molecular Conductance
Author :
Tarakeshwar, P. ; Palacios, J.J. ; Kim, Dae M.
Author_Institution :
Sch. of Comput. Sci., Korea Inst. for Adv. Study, Seoul
Abstract :
The interaction of an organic molecule with metal electrodes possessing various work functions and atomic species is investigated by ab initio calculations. The results indicate that the chemical nature of the atomic species of the electrode and interface geometry elicit significant changes in both the physical structure and electronic properties at distances as great as 1 nm from the interface. Also, the metal electrodes having similar work functions contacting the same molecule give rise to different transmission profiles, thereby leading to widely varying I-V characteristics.
Keywords :
ab initio calculations; electrodes; electronic structure; gold; interface structure; metal-insulator boundaries; molecular electronics; organic compounds; palladium; work function; Au; I-V characteristics; Pd; ab initio calculations; electrode-molecule interface effects; electronic properties; gold contacted molecules; interface geometry; metal electrodes; molecular conductance; organic molecule; palladium-contacted molecules; transmission profiles; work functions; Interface phenomena; Schottky contacts; molecular electronics; quantum wires;
Journal_Title :
Nanotechnology, IEEE Transactions on
DOI :
10.1109/TNANO.2008.2005306
