Coherent electron tunneling through 1-D fullerene channels

COMP 80

Ga In Lee, leeandgain@kaist.ac.kr1, Yong Hoon Kim, y.h.kim@uos.ac.kr2, and Jeung Ku Kang, jeungku@kaist.ac.kr1. (1) Department of material science and engineering, KAIST, 373-1 Guseong-dong, Yuseong-gu, Daejun, South Korea, (2) Department of Materials Science and Engineering, University of Seoul, 90 Jeonnong-dong, Dongdaemun-gu, Seoul, South Korea
On the basis of density-functional theory and matrix Green function calculations, the potential of one-dimensional fullerene polymer wire as a nano-scale device channel is assessed. Coherent electron transmission properties of fullerene wires are considered at different contact distances between fullerene and an Au contact, channel lengths, and configurations for metal contacts. It is confirmed that for > 4nm channels with more than 4 units of fullerenes, the fullerene wire is negligibly affected by the metal contacts and has a unique 1.4eV HOMO-LUMO gap and turn-on voltage of 1V. Meanwhile, for < 3nm channels with less than 3units of fullerenes, the fullerene wire has a nearly ~1.4eV HOMO-LUMO gap for contact distances larger than 2.5 " while for the 2.0 " case its electron transmission is affected by the metal-induced gap states (MIGS) attributed to the contact metals.
 

Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007