AVS 47th International Symposium
    Nanotubes - Science and Applications Monday Sessions
       Session NM+NS-MoA

Paper NM+NS-MoA5
First Principles Study of Electronic Properties of Molecule Functionalized Carbon Nanotube

Monday, October 2, 2000, 3:20 pm, Room 309

Session: Carbon Nanotubes: Nanoelectronics and Field Emission
Presenter: J. Zhao, University of North Carolina at Chapel Hill
Authors: J. Zhao, University of North Carolina at Chapel Hill
A. Buldum, University of North Carolina at Chapel Hill
J.P. Lu, University of North Carolina at Chapel Hill
J. Han, NASA Ames Research Center
Correspondent: Click to Email
We studied the functionalized carbon nanotubes by using first principles methods based on density functional theory (DFT). The adsorption energy and structures are studied for various molecules including: O@sub 2@, N@sub 2@, H@sub 2@O, NO@sub 2@, CO@sub 2@, NH@sub 3@, He. The electronic structures calculations show that SWNT can be either charge donor or acceptor depending on the molecule. Thus the conductive properties of SWNTs can be dramatically changed by exposing to gases.